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Molecule
3,3′-Dimethylbiphenyl
CAS: 612-75-9 · C14H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 612-75-9
- Molecular Formula
- C14H14
- Molecular Mass
- 182.27 g/mol
Identifiers
CAS Registry Number
612-75-9
SMILES
Cc1cccc(-c2cccc(C)c2)c1
InChI Key
GVEDOIATHPCYGS-UHFFFAOYSA-N
InChI
InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3
Names and Synonyms
- 3,3′-Dimethylbiphenyl Systematic Name
- 1,1′-Biphenyl, 3,3′-dimethyl- Synonym
- m,m′-Bitolyl Synonym
- 3,3′-Dimethyl-1,1′-biphenyl Synonym
- 3,3′-Dimethylbiphenyl Synonym
- 3,3′-Ditolyl Synonym
- m,m′-Bitoluene Synonym
- 3,3′-Bitolyl Synonym
- NSC 60024 Synonym
- 1-Methyl-3-(3-methylphenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.27 g/mol | CAS Common Chemistry |
| 182.266 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0013 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 280 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC(=CC(=C1)C)C2=CC=CC(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVEDOIATHPCYGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | 3,3′-Dimethylbiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.9704400000000026 | RDKit |
| 3.9704 | RDKit | |
| Molar Refractivity | 61.35200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 182.109550448 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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MW = 182.27 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14.
