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Molecule
P-Benzylbiphenyl
CAS: 613-42-3 · C19H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-42-3
- Molecular Formula
- C19H16
- Molecular Mass
- 244.34 g/mol
Identifiers
CAS Registry Number
613-42-3
SMILES
c1ccc(Cc2ccc(-c3ccccc3)cc2)cc1
InChI Key
AGPLQTQFIZBOLI-UHFFFAOYSA-N
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
Names and Synonyms
- P-Benzylbiphenyl Common Name
- 1,1′-Biphenyl, 4-(phenylmethyl)- Synonym
- Biphenyl, 4-benzyl- Synonym
- 4-(Phenylmethyl)-1,1′-biphenyl Synonym
- 4-Benzylbiphenyl Synonym
- p-Benzylbiphenyl Synonym
- 4-Benzyl-1,1′-biphenyl Synonym
- p-Biphenylylphenylmethane Synonym
- PBBP Synonym
- NSC 59812 Synonym
- 4-Phenyldiphenylmethane Synonym
- 1-Benzyl-4-phenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.34 g/mol | CAS Common Chemistry |
| 244.33700000000002 g/mol | RDKit | |
| 244.337 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 |
| 4.9444 | RDKit | |
| Molar Refractivity | 81.12600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 244.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 244.34 g/mol. Edit any field — others recompute live.
