SDF/Mol File of Toluene (C7H8)

Structure Data File (SDF/MOL File) Description

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chemical table area

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Additional Information for Identifying Toluene Molecule

• Chemical structure of toluene

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of toluene is available in chemical structure page of toluene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of toluene

  The molecular weight of toluene is available in molecular weight page of toluene, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of toluene

  The chemical formula of toluene is given in chemical formula page of toluene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of toluene

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of toluene is:

  InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

  It can provide a standard way to encode the molecular information of toluene 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 toluene is:

  InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for toluene, but it needs to be linked to the full InChI to get back to the original structure of the toluene since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of toluene

  The toluene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of toluene including the registry numbers are listed below, if available:

  • BBV-76024126
  • 1202864-97-8
  • 1053657-77-4
  • Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)
  • Toluene, suitable for 1000 per JIS, for residue analysis, >=99.8%
  • Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)
  • TOLUENE (TECHNICAL) (SEE ALSOTOLUENE (NITRATION GRADE) NTP10009-V)
  • Toluene, suitable for 300 per JIS, for residue analysis, >=99.8%
  • Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
  • Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%

  • TOLUENE (SEE ALSO TOLUENE (TECHNICAL), NTP 11617-L)
  • Toluene, suitable for 5000 per JIS, for residue analysis
  • Toluene, pharmaceutical secondary standard; traceable to USP
  • Toluene, p.a., ACS reagent, reag. ISO, 99.5%
  • SR-01000944565-1
  • I01-4407
  • Toluene, ACS spectrophotometric grade, >=99.5%
  • A801937
  • 300204X
  • Toluene, for residue analysis, >=99.8% (GC)

  • Toluene liquid density, NIST(R) SRM(R) 211d
  • Toluene, suitable for scintillation, >=99.7%
  • Toluene, suitable for determination of dioxins
  • S0638
  • Toluene, anhydrous, ZerO2(TM), 99.8%
  • Toluene, UV HPLC spectroscopic, 99.5%
  • Toluene, for HPLC, >=99.7% (GC)
  • Toluene disproportionation catalyst ZA-90
  • 50643-04-4
  • Toluene, Laboratory Reagent, >=99.3%

  • Toluene, JIS special grade, >=99.5%
  • Toluene [UN1294] [Flammable liquid]
  • Toluene, SAJ first grade, >=99.0%
  • Toluene, puriss., >=99.5% (GC)
  • Toluene [UN1294] [Flammable liquid]
  • RTR-002003
  • Toluene, purification grade, 99.8%
  • Poly(1,4-phenylenemethylene)(9CI)
  • BDBM50008558
  • ANW-44012

  • Toluene, PRA grade, >=99.8%
  • Toluene, for HPLC, >=99.9%
  • Toluene, for HPLC, >=99.8%
  • Toluene, technical grade, 95.0%
  • Toluene, AR, rectified, 99.5%
  • Toluene, LR, sulfur free, 99%
  • LTBB002867
  • Toluene, HPLC grade, 99.8%
  • Toluene GC, for residue analysis
  • Toluene, LR, rectified, 99%

  • Toluene, for HPLC, 99.9%
  • Toluene, AR, >=99.5%
  • GTPL5481
  • Toluene, p.a., 99.5%
  • Toluene, ASTM, 99.5%
  • Toluene, anhydrous, 99.8%
  • BIDD:ER0288
  • Toluene, LR, >=99%
  • Toluene, Semiconductor Grade
  • Toluene, Environmental Grade

  • Residual Solvent - Toluene
  • EC 203-625-9
  • Toluene Reagent Grade ACS
  • Toluene, 99% 1L
  • OTOLINE (9CI)
  • TOLUENE- D8
  • Toluene, 99.5%
  • PHENYL, METHYL-
  • 4i7k
  • Toluene, HPLC Grade

  • Toluene, ACS reagent
  • Toluene, for HPLC
  • Toluene (Technical)
  • Toluene HPLC grade
  • Toluene ACS Grade
  • Benzylidyne radical
  • 2-methyl benzene
  • 1-Methylbenzene
  • toluene-
  • 4-methylbenzene

  • 2-methylbenzene
  • Dracyl
  • Cresyl
  • Anisen
  • CAS-108-88-3
  • Toluene, ACS reagent, >=99.5%
  • Tolueno
  • Toluene, analytical standard
  • Otoline
  • MFCD00008512

  • Toluene, anhydrous
  • Toluene, Spectrophotometric Grade
  • 3FPU23BG52
  • p-toluene
  • para-toluene
  • paratoluene
  • EPA Pesticide Chemical Code 080601
  • RCRA waste no. U220
  • UN 1294
  • CP 25

  • Benzene, methyl
  • methyl-Benzene
  • Caswell No. 859
  • RCRA waste number U220
  • Toluolo [Italian]
  • Tolueno [Spanish]
  • Toluen [Czech]
  • Tolueen [Dutch]
  • monomethyl benzene
  • phenyl methane

  • Toluolo
  • Tolueen
  • Methane, phenyl-
  • tolu-sol
  • antisal 1a
  • methylbenzol
  • methacide
  • Toluen
  • Benzene, methyl-
  • Phenylmethane

  • 108-88-3
  • toluol
  • toluene

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Toluene Identification Summary Frequently Asked Questions (FAQs)

What’s the toluene formula?
C7H8
How many atoms and what elements are included in the toluene molecule?
15 atom(s) - 8 Hydrogen atom(s) and 7 Carbon atom(s)
How many chemical bonds and what kind of bonds are in the toluene structure?
15 bond(s) - 7 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), and 1 six-membered ring(s)
What’s the toluene’s molar mass?
92.13842 g/mol
What’s the SMILES structure of toluene?
Cc1ccccc1
What’s the InChI code of toluene?
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
What’s the InChIKey format of toluene?
YXFVVABEGXRONW-UHFFFAOYSA-N

2294 The contents of this page can freely be shared if cited as follows:
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).