Back to Search
3-Chloro-Α-Methylbenzenemethanol
CAS: 6939-95-3 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6939-95-3
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
3-Chloro-Α-Methylbenzenemethanol
Benzenemethanol, 3-chloro-α-methyl-
Benzyl alcohol, m-chloro-α-methyl-
3-Chloro-α-methylbenzenemethanol
1-(m-Chlorophenyl)ethanol
(3-Chlorophenyl)methylcarbinol
1-(3-Chlorophenyl)ethanol
NSC 38772
(±)-1-(m-Chlorophenyl)ethanol
1-(3-Chlorophenyl)ethan-1-ol
1-(3-Chlorophenyl)-1-ethanol
Identifiers:
SMILES:
CC(O)c1cccc(Cl)c1
InChI:
InChI=1S/C8H9ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3
Key Properties
Boiling Point
240-246 °C @ Press: 748 Torr
CAS Common Chemistry
Density
1.17 g/cm³
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 | 156.61 g/mol | CAS Common Chemistry |
| 156.61199999999997 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.174 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 240-246 °C @ Press: 748 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(=C1)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QYUQVBHGBPRDKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-α-methylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3933 | RDKit |
| Molar Refractivity | 42.08580000000002 | RDKit |
