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3-Chlorobenzyl Alcohol
CAS: 873-63-2 | C7H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-63-2
Molecular Formula:
C7H7ClO
Molecular Mass:
142.59 g/mol
Names and Synonyms:
3-Chlorobenzyl Alcohol
Benzenemethanol, 3-chloro-
Benzyl alcohol, m-chloro-
3-Chlorobenzenemethanol
3-Chlorobenzyl alcohol
m-Chlorobenzyl alcohol
(3-Chlorophenyl)methanol
Identifiers:
SMILES:
OCc1cccc(Cl)c1
InChI:
InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
Key Properties
Boiling Point
237 °C
CAS Common Chemistry
Melting Point
236 °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 | 142.59 g/mol | CAS Common Chemistry |
| 142.58499999999998 g/mol | RDKit | |
| 142.018542524 g/mol | RDKit | |
| Boiling Point | 237 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSRDNPVYGSFUMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C | CAS Common Chemistry |
| Name | 3-Chlorobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.8322999999999998 | RDKit |
| Molar Refractivity | 37.37480000000001 | RDKit |
