Back to Search
4-Methylbiphenyl
CAS: 644-08-6 | C13H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
644-08-6
Molecular Formula:
C13H12
Molecular Mass:
168.24 g/mol
Names and Synonyms:
4-Methylbiphenyl
1,1′-Biphenyl, 4-methyl-
Biphenyl, 4-methyl-
4-Methyl-1,1′-biphenyl
4-Methylbiphenyl
4-Methyldiphenyl
p-Methylbiphenyl
p-Methyldiphenyl
p-Phenyltoluene
4-Phenyltoluene
(4-Methylphenyl)benzene
1-Methyl-4-phenylbenzene
NSC 407669
p-Methylphenyl benzene
Identifiers:
SMILES:
Cc1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
Key Properties
Boiling Point
267.5 °C
CAS Common Chemistry
Melting Point
49.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.239 g/mol | RDKit | |
| 168.093900384 g/mol | RDKit | |
| Boiling Point | 267.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC(=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZLCFHIKESPLTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49.5 °C | CAS Common Chemistry |
| Name | 4-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 |
| Molar Refractivity | 56.61500000000003 | RDKit |
