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Molecule
3-Chlorobenzyl Alcohol
CAS: 873-63-2 · C7H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873-63-2
- Molecular Formula
- C7H7ClO
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
873-63-2
SMILES
OCc1cccc(Cl)c1
InChI Key
ZSRDNPVYGSFUMD-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
Names and Synonyms
- 3-Chlorobenzyl Alcohol Systematic Name
- Benzenemethanol, 3-chloro- Synonym
- Benzyl alcohol, m-chloro- Synonym
- 3-Chlorobenzenemethanol Synonym
- 3-Chlorobenzyl alcohol Synonym
- m-Chlorobenzyl alcohol Synonym
- (3-Chlorophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.58499999999998 g/mol | RDKit | |
| 142.585 g/mol | RDKit | |
| 142.582 g/mol | chempirical lib | |
| 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 |
| 1.8323 | RDKit | |
| 1.94 | chempirical lib | |
| Molar Refractivity | 37.37480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 142.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| 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.
External Resources
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MW = 142.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO.
