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2-Methyl[1,1′-Biphenyl]-3-Methanol
CAS: 76350-90-8 | C14H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76350-90-8
Molecular Formula:
C14H14O
Molecular Mass:
198.26 g/mol
Names and Synonyms:
2-Methyl[1,1′-Biphenyl]-3-Methanol
[1,1′-Biphenyl]-3-methanol, 2-methyl-
2-Methyl[1,1′-biphenyl]-3-methanol
3-Hydroxymethyl-2-methylbiphenyl
2-Methyl-3-phenylbenzyl alcohol
2-Methylbiphenyl-3-ylmethanol
(2-Methyl-3-phenylphenyl)methanol
(2-Methyl-[1,1′-biphenyl]-3-yl)methanol
Identifiers:
SMILES:
Cc1c(CO)cccc1-c1ccccc1
InChI:
InChI=1S/C14H14O/c1-11-13(10-15)8-5-9-14(11)12-6-3-2-4-7-12/h2-9,15H,10H2,1H3
Key Properties
Melting Point
59-60 °C @ Solvent: Dichloromethane, Hexane
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 | 198.26 g/mol | CAS Common Chemistry |
| 198.265 g/mol | RDKit | |
| 198.104465068 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=CC(C=2C=CC=CC2)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O/c1-11-13(10-15)8-5-9-14(11)12-6-3-2-4-7-12/h2-9,15H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGTLHJPGBIVQLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C @ Solvent: Dichloromethane, Hexane | CAS Common Chemistry |
| Name | 2-Methyl[1,1′-biphenyl]-3-methanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.154320000000001 | RDKit |
| Molar Refractivity | 62.53780000000004 | RDKit |
