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[1,1′-Biphenyl]-4-Ol, 4-Benzoate
CAS: 2170-13-0 | C19H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2170-13-0
Molecular Formula:
C19H14O2
Molecular Mass:
274.32 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4-Ol, 4-Benzoate
[1,1′-Biphenyl]-4-ol, 4-benzoate
4-Biphenylol, benzoate
[1,1′-Biphenyl]-4-ol, benzoate
Phenol, p-phenyl-, benzoate
Benzoic acid, 4-biphenylyl ester
p-Biphenylyl benzoate
4-(Benzoyloxy)biphenyl
NSC 28435
4-Biphenylyl benzoate
Biphenyl-4-yl benzoate
1,1′-Biphenyl-4-yl benzoate
(4-Phenylphenyl) benzoate
Identifiers:
SMILES:
O=C(Oc1ccc(-c2ccccc2)cc1)c1ccccc1
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
Key Properties
Melting Point
148.5-149.5 °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 | 274.32 g/mol | CAS Common Chemistry |
| 274.319 g/mol | RDKit | |
| 274.099379688 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 |
| Molar Refractivity | 83.27850000000004 | RDKit |
