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Molecule
3-Phenylphenol
CAS: 580-51-8 · C12H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 580-51-8
- Molecular Formula
- C12H10O
- Molecular Mass
- 170.21 g/mol
Identifiers
CAS Registry Number
580-51-8
SMILES
Oc1cccc(-c2ccccc2)c1
InChI Key
UBXYXCRCOKCZIT-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H
Names and Synonyms
- 3-Phenylphenol Systematic Name
- [1,1′-Biphenyl]-3-ol Synonym
- 3-Biphenylol Synonym
- Phenol, m-phenyl- Synonym
- 3-Phenylphenol Synonym
- m-Hydroxydiphenyl Synonym
- 3-Hydroxybiphenyl Synonym
- m-Hydroxybiphenyl Synonym
- m-Phenylphenol Synonym
- m-Biphenylol Synonym
- NSC 17588 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.211 g/mol | RDKit | |
| Boiling Point | >300 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=CC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=UBXYXCRCOKCZIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 3-Phenylphenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.0592000000000015 | RDKit |
| 3.0592 | RDKit | |
| Molar Refractivity | 53.54280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.07316494 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 = 170.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O.
