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Molecule
3-Methylbiphenyl
CAS: 643-93-6 · C13H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 643-93-6
- Molecular Formula
- C13H12
- Molecular Mass
- 168.24 g/mol
Identifiers
CAS Registry Number
643-93-6
SMILES
Cc1cccc(-c2ccccc2)c1
InChI Key
NPDIDUXTRAITDE-UHFFFAOYSA-N
InChI
InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3
Names and Synonyms
- 3-Methylbiphenyl Systematic Name
- 1,1′-Biphenyl, 3-methyl- Synonym
- Biphenyl, 3-methyl- Synonym
- 3-Methyl-1,1′-biphenyl Synonym
- 3-Methylbiphenyl Synonym
- 3-Methyldiphenyl Synonym
- m-Methylbiphenyl Synonym
- 3-Phenyltoluene Synonym
- m-Phenyltoluene Synonym
- (3-Methylphenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.239 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0182 g/cm3 @ 16.7 °C | CAS Common Chemistry | |
| Boiling Point | 272.7 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC=C(C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPDIDUXTRAITDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4.5 °C | CAS Common Chemistry |
| Name | 3-Methylbiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.662020000000002 | RDKit |
| 3.662 | RDKit | |
| Molar Refractivity | 56.61500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 168.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 168.24 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12.
