SDF/Mol File of Phenol (C6H6O)
Identification of Phenol Chemical Compound
Chemical Formula | C6H6O |
---|---|
Molecular Weight | 94.11124 g/mol |
IUPAC Name | phenol |
SMILES String | Oc1ccccc1 |
InChI | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
InChIKey | ISWSIDIOOBJBQZ-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of phenol is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of phenol molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Phenol Molecule
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Chemical structure of phenol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of phenol is available in chemical structure page of phenol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of phenol
The molecular weight of phenol is available in molecular weight page of phenol, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of phenol
The chemical formula of phenol is given in chemical formula page of phenol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of phenol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of phenol is:
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
It can provide a standard way to encode the molecular information of phenol to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of phenol is:
InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for phenol, but it needs to be linked to the full InChI to get back to the original structure of the phenol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of phenol
The phenol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of phenol including the registry numbers are listed below, if available:
- BBV-46883725
- Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, >=99.5% (GC), crystalline (detached)
- Phenol, polymer-bound, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked with divinylbenzene
- Phenol solution, Equilibrated with 10??mM Tris HCl, pH??8.0, 1??mM EDTA, BioReagent, for molecular biology
- Phenol solution, BioReagent, Saturated with 0.1 M citrate buffer, pH??4.3 +/- 0.2, for molecular biology
- 8002-07-1
- 50356-25-7
- 14534-23-7
- Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, 99.5-100.5% (GC)
- Phenol, contains hypophosphorous as stabilizer, loose crystals, ACS reagent, >=99.0%
- Phenol solution, 100 mug/mL in acetonitrile, PESTANAL(R), analytical standard
- Phenol, puriss. p.a., ACS reagent, reag. Ph. Eur., 99.0-100.5%
- Phenol, pharmaceutical secondary standard; traceable to USP and PhEur
- Phenol solution, certified reference material, 500 mug/mL in methanol
- Phenol solution, 5000 mug/mL in methanol, certified reference material
- Phenol, BioUltra, for molecular biology, TE-saturated, ~73% (T)
- Liquified Phenol, meets USP testing specifications, >=89.0%
- Phenol, United States Pharmacopeia (USP) Reference Standard
- Phenol, BioUltra, for molecular biology, >=99.5% (GC)
- p-Hydroxy polystyrene (100-200 mesh, 0.5-1.5 mmol/g)
- Phenol, unstabilized, purified by redistillation, >=99%
- F1908-0106
- I14-62966
- Phenol, for molecular biology, ~90% (T), liquid
- J-610001
- I01-9247
- 1,3-Butadiene,2-methyl-,homopolymer,phenol-modified
- Phenol, >=96.0% (calc. on dry substance, T)
- Phenol, p.a., ACS reagent, 99.5-100.5%
- Phenol, unstabilized, ReagentPlus(R), >=99%
- D00033
- Phenol stock solution, 100 mg/dL, standard
- P1610
- H2391
- Phenol, PESTANAL(R), analytical standard
- GOOD NEIGHBOR PHARMACY SORE THROAT
- 73607-76-8
- 68071-29-4
- 65996-83-0
- 63496-48-0
- 61788-41-8
- Phenol, JIS special grade, >=99.0%
- Phenol, detached crystals, 99% 100g
- Phenol, BP grade 80% aqueous solution
- UN 2821
- UN 2312
- UN 1671
- RTR-002010
- Phenol, SAJ first grade, >=98.0%
- Phenol, BioXtra, >=99.5% (GC)
- Phenol solutions [UN2821] [Poison]
- NA 2821
- Sterile Diluent for Allergenic Extract
- Phenol, molten [UN2312] [Poison]
- Eos Medicated Pain Relieving Lip Balm
- Phenol, solid [UN1671] [Poison]
- MFCD03703209
- ANW-15995
- MODIFIED POLYPHENYLENE ETHER
- 139-02-6 (hydrochloride salt)
- LTBB002354
- HEALTHY ACCENTS SORE THROAT
- 3f39
- Sore Throat Relief Cherry Flavor
- Phenolated water for disinfection
- Phenol for disinfection (JP17)
- HMDB00228
- BDBM26187
- Phenol, AR, >=99.5%
- Chloraseptic Sore Throat Menthol
- Cuticura pain relieving ointment
- phenylic acid, phenyl hydroxide
- Chloraseptic Sore Throat Citrus
- Chloraseptic Sore Throat Cherry
- 339NCG44TV
- Phenol, 90% aqueous solution
- CHLORASEPTIC SORE THROAT
- Phenol, natural, 97%, FG
- Phenol for disinfection (TN)
- CEPASTAT EXTRA STRENGTH
- BIDD:ER0293
- Phenol, for molecular biology
- PHENYL, 4-HYDROXY-
- PHENYL, 2-HYDROXY-
- Phenol, LR, >=99%
- PHENOL, 80% in ethanol
- CARE ONE SORE THROAT
- EQUALINE SORE THROAT
- Sore Throat Relief Menthol
- Fenol(DUTCH, POLISH)
- bmse010026
- bmse000290
- Liquefied phenol (JP17)
- Sore Throat Relief Cherry
- PHENOL- D6
- Phenol, >=99%
- Sore Throat Spray Cherry
- Phenol, detached crystals
- Phenol (JP17/USP)
- Castellani Paint 1.5%
- Smart Sense Sore Throat
- PHENOL, ACS
- Liquefied phenol (TN)
- Good Sense Sore Throat
- 4i7l
- 1li2
- 1ai7
- Sore Throat Readyincase
- PHENOL REAGE NT
- Dg Health Sore Throat
- PHENOL REAGENT
- Phenol, polymer-bound
- Carbolic acid, liquid
- Phenol, ACS reagent
- Rx Act Sore Throat
- Phenol 6%
- Phenol (TN)
- Phenol polymer-bound
- Carbolic acid liquid
- Topcare Sore Throat
- Sunmark Sore Throat
- Sore Throat Menthol
- Paoscle (TN)
- Liquefied phenol BP
- Sore Throat Cherry
- Pain A Lay
- Leader Sore Throat
- Equate Sore Throat
- Sore Throat Spray
- Phenol, ultrapure
- Phenol, synthetic
- Phenol (liquid)
- Phenol, labeled with carbon-14
- Phenol,industrial
- Cepastat lozenges
- Carbolicum acidum
- Sore Throat
- Oral Relief
- Liver Supplement
- Liquified Phenol
- Castellani Paint
- Pandy's reagent
- Throat Relief
- Phenolated water
- Phenol synthetic
- Phenol solutions
- monophenyl ether
- Cepastat Cherry
- Aseptil rojo
- Phenol molten
- Phenol liquid
- Phenol solution
- Hydroxy-benzene
- acide phenique
- Phylorinol
- Phenolcrude
- Karbolsaeure
- Carbolsaeure
- Benzophenol
- C6H6O
- phenylalcohol
- hydroxybenzend
- benzenod
- Phenol [USP:JAN]
- (14C)Phenol
- CAS-108-95-2
- 84650-60-2
- Phenol, sulfurated
- IPH
- 27073-41-2
- Phenol, >=99.0%
- PHENOL, ULTRA PURE
- Phenol solutions [UN2821] [Poison]
- Phenol, molten [UN2312] [Poison]
- Phenol, solid [UN1671] [Poison]
- Hydroxybenzene solution
- MFCD00002143
- Phenol (or solutions with 5% or more phenol)
- EPA Pesticide Chemical Code 064001
- FEMA No. 3223
- Baker's p and s
- RCRA waste no. U188
- Phenol, solid
- Phenol, liquid
- Synthetic phenol
- Liquefied phenol
- Phenic alcohol
- Campho-Phenique Cold Sore Gel
- Caswell No. 649
- Phenol [JAN]
- UN 1671 (solid)
- Acide carbolique [French]
- UN 2312 (molten)
- Un 2812 (solution)
- Monohydroxy benzene
- Baker's P and S Liquid and Ointment
- Fenol [Dutch, Polish]
- Baker's P & S liquid & Ointment
- Phenol, molten
- Campho-Phenique Liquid
- Carbolsaure [German]
- Phenic
- Campho-Phenique Gel
- Rcra waste number U188
- Benzene, hydroxy-
- Phenole [German]
- Fenolo [Italian]
- Phenol homopolymer
- Phenol, pure
- TEA polyphenol
- Carbolic oil
- Liquid phenol
- Fenol
- Phenosmolin
- Fenosmoline
- Fenosmolin
- Carbolsaure
- Fenolo
- Acide carbolique
- Phenole
- Phenol, liquefied
- PhOH
- Phenol alcohol
- Izal
- Paoscle
- Monohydroxybenzene
- Phenyl alcohol
- Phenylic alcohol
- Phenyl hydroxide
- Monophenol
- Phenyl hydrate
- Benzenol
- Oxybenzene
- Phenylic acid
- Phenic acid
- 108-95-2
- Hydroxybenzene
- carbolic acid
Phenol Identification Summary Frequently Asked Questions (FAQs)
What’s the phenol formula? |
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C6H6O |
How many atoms and what elements are included in the phenol molecule? |
13 atom(s) - 6 Hydrogen atom(s), 6 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the phenol structure? |
13 bond(s) - 7 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 aromatic hydroxyl(s) |
What’s the phenol’s molar mass? |
94.11124 g/mol |
What’s the SMILES structure of phenol? |
Oc1ccccc1 |
What’s the InChI code of phenol? |
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
What’s the InChIKey format of phenol? |
ISWSIDIOOBJBQZ-UHFFFAOYSA-N |
2178
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).