SDF/Mol File of 2-METHYLBIPHENYL (C13H12)
Identification of 2-METHYLBIPHENYL Chemical Compound
Chemical Formula | C13H12 |
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Molecular Weight | 168.23438 g/mol |
IUPAC Name | 1-methyl-2-phenylbenzene |
SMILES String | Cc1ccccc1c2ccccc2 |
InChI | InChI=1S/C13H12/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2-10H,1H3 |
InChIKey | ALLIZEAXNXSFGD-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-METHYLBIPHENYL 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 2-METHYLBIPHENYL 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.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-METHYLBIPHENYL Molecule
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Chemical structure of 2-METHYLBIPHENYL
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-METHYLBIPHENYL is available in chemical structure page of 2-METHYLBIPHENYL, 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 2-METHYLBIPHENYL
The molecular weight of 2-METHYLBIPHENYL is available in molecular weight page of 2-METHYLBIPHENYL, 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 2-METHYLBIPHENYL
The chemical formula of 2-METHYLBIPHENYL is given in chemical formula page of 2-METHYLBIPHENYL, 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 2-METHYLBIPHENYL
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-METHYLBIPHENYL is:
InChI=1S/C13H12/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2-10H,1H3
It can provide a standard way to encode the molecular information of 2-METHYLBIPHENYL 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 2-METHYLBIPHENYL is:
InChIKey=ALLIZEAXNXSFGD-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-METHYLBIPHENYL, but it needs to be linked to the full InChI to get back to the original structure of the 2-METHYLBIPHENYL since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-METHYLBIPHENYL
The 2-METHYLBIPHENYL compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-METHYLBIPHENYL including the registry numbers are listed below, if available:
- 3B1-007019
- S01-0364
- C-36451
- A834729
- M1242
- H220
- 1,1'-Biphenyl, 2-methyl- (9CI)
- MFCD00008517
- ANW-34854
- X937MQ8S1T
- Biphenyl, 2-methyl- (8CI)
- 2-Phenyltoluene, 97%
- methyl 1,1' biphenyl
- 648-53-3
- W-104848
- 1-methyl-2-phenyl-benzene
- 2-Methyl-biphenyl
- 2-methyl biphenyl
- 1,1'-Biphenyl, 2-methyl-
- Biphenyl, 2-methyl-
- o-Methylbiphenyl
- o-Phenyltoluene
- 2-Phenyltoluene
- 2-Methyl-1,1'-biphenyl
- 643-58-3
- 2-METHYLBIPHENYL
2-METHYLBIPHENYL Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-METHYLBIPHENYL formula? |
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C13H12 |
How many atoms and what elements are included in the 2-METHYLBIPHENYL molecule? |
25 atom(s) - 12 Hydrogen atom(s) and 13 Carbon atom(s) |
How many chemical bonds and what kind of bonds are in the 2-METHYLBIPHENYL structure? |
26 bond(s) - 14 non-H bond(s), 12 multiple bond(s), 1 rotatable bond(s), 12 aromatic bond(s), and 2 six-membered ring(s) |
What’s the 2-METHYLBIPHENYL’s molar mass? |
168.23438 g/mol |
What’s the SMILES structure of 2-METHYLBIPHENYL? |
Cc1ccccc1c2ccccc2 |
What’s the InChI code of 2-METHYLBIPHENYL? |
InChI=1S/C13H12/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2-10H,1H3 |
What’s the InChIKey format of 2-METHYLBIPHENYL? |
ALLIZEAXNXSFGD-UHFFFAOYSA-N |
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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).