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P-Benzylbiphenyl
CAS: 613-42-3 | C19H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
613-42-3
Molecular Formula:
C19H16
Molecular Mass:
244.34 g/mol
Names and Synonyms:
P-Benzylbiphenyl
1,1′-Biphenyl, 4-(phenylmethyl)-
Biphenyl, 4-benzyl-
4-(Phenylmethyl)-1,1′-biphenyl
4-Benzylbiphenyl
p-Benzylbiphenyl
4-Benzyl-1,1′-biphenyl
p-Biphenylylphenylmethane
PBBP
NSC 59812
4-Phenyldiphenylmethane
1-Benzyl-4-phenylbenzene
Identifiers:
SMILES:
c1ccc(Cc2ccc(-c3ccccc3)cc2)cc1
InChI:
InChI=1S/C19H16/c1-3-7-16(8-4-1)15-17-11-13-19(14-12-17)18-9-5-2-6-10-18/h1-14H,15H2
Key Properties
Melting Point
85 °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 | 244.34 g/mol | CAS Common Chemistry |
| 244.33700000000002 g/mol | RDKit | |
| 244.125200512 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC(=CC2)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H16/c1-3-7-16(8-4-1)15-17-11-13-19(14-12-17)18-9-5-2-6-10-18/h1-14H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AGPLQTQFIZBOLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | p-Benzylbiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.944400000000004 | RDKit |
| Molar Refractivity | 81.12600000000005 | RDKit |
