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Molecule
[1,1′-Biphenyl]-4-Ol, 4-Benzoate
CAS: 2170-13-0 · C19H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2170-13-0
- Molecular Formula
- C19H14O2
- Molecular Mass
- 274.32 g/mol
Identifiers
CAS Registry Number
2170-13-0
SMILES
O=C(Oc1ccc(-c2ccccc2)cc1)c1ccccc1
InChI Key
CINHWMYRCOGYIX-UHFFFAOYSA-N
InChI
InChI=1S/C19H14O2/c20-19(17-9-5-2-6-10-17)21-18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H
Names and Synonyms
- [1,1′-Biphenyl]-4-Ol, 4-Benzoate Synonym
- [1,1′-Biphenyl]-4-ol, 4-benzoate Synonym
- 4-Biphenylol, benzoate Synonym
- [1,1′-Biphenyl]-4-ol, benzoate Synonym
- Phenol, p-phenyl-, benzoate Synonym
- Benzoic acid, 4-biphenylyl ester Synonym
- p-Biphenylyl benzoate Synonym
- 4-(Benzoyloxy)biphenyl Synonym
- NSC 28435 Synonym
- 4-Biphenylyl benzoate Synonym
- Biphenyl-4-yl benzoate Synonym
- 1,1′-Biphenyl-4-yl benzoate Synonym
- (4-Phenylphenyl) benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.32 g/mol | CAS Common Chemistry |
| 274.319 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC(=CC1)C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14O2/c20-19(17-9-5-2-6-10-17)21-18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=CINHWMYRCOGYIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148.5-149.5 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-ol, 4-benzoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.572800000000003 | RDKit |
| 4.5728 | RDKit | |
| Molar Refractivity | 83.27850000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 274.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 274.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H14O2.
