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Molecule
[1,1′-Biphenyl]-4-Methanol
CAS: 3597-91-9 · C13H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3597-91-9
- Molecular Formula
- C13H12O
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
3597-91-9
SMILES
OCc1ccc(-c2ccccc2)cc1
InChI Key
AXCHZLOJGKSWLV-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2
Names and Synonyms
- [1,1′-Biphenyl]-4-Methanol Systematic Name
- [1,1′-Biphenyl]-4-methanol Synonym
- 4-Biphenylmethanol Synonym
- p-Phenylbenzyl alcohol Synonym
- 4-(Hydroxymethyl)biphenyl Synonym
- 4HMB Synonym
- 4-Biphenylylmethanol Synonym
- 4-Phenylbenzyl alcohol Synonym
- 4-Hydroxymethyl-1,1′-biphenyl Synonym
- NSC 233860 Synonym
- NSC 84169 Synonym
- (4-Phenylphenyl)methanol Synonym
- (1,1′-Biphenyl-4-yl)methanol Synonym
- ([1,1′-Biphenyl]-4-ylmethyl)alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.238 g/mol | RDKit | |
| Canonical SMILES | OCC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AXCHZLOJGKSWLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-methanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.8459000000000003 | RDKit |
| 2.8459 | RDKit | |
| Molar Refractivity | 57.80080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 184.088815004 g/mol | RDKit |
| Boiling Point | 183-184 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 184.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O.
