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Molecule
3-Chloro-Α-Methylbenzenemethanol
CAS: 6939-95-3 · C8H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6939-95-3
- Molecular Formula
- C8H9ClO
- Molecular Mass
- 156.61 g/mol
Identifiers
CAS Registry Number
6939-95-3
SMILES
CC(O)c1cccc(Cl)c1
InChI Key
QYUQVBHGBPRDKN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3
Names and Synonyms
- 3-Chloro-Α-Methylbenzenemethanol Systematic Name
- Benzenemethanol, 3-chloro-α-methyl- Synonym
- Benzyl alcohol, m-chloro-α-methyl- Synonym
- 3-Chloro-α-methylbenzenemethanol Synonym
- 1-(m-Chlorophenyl)ethanol Synonym
- (3-Chlorophenyl)methylcarbinol Synonym
- 1-(3-Chlorophenyl)ethanol Synonym
- NSC 38772 Synonym
- (±)-1-(m-Chlorophenyl)ethanol Synonym
- 1-(3-Chlorophenyl)ethan-1-ol Synonym
- 1-(3-Chlorophenyl)-1-ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.61 g/mol | CAS Common Chemistry |
| 156.61199999999997 g/mol | RDKit | |
| 156.612 g/mol | RDKit | |
| 156.609 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.174 g/cm3 @ 20 °C | 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 |
| 2.33 | chempirical lib | |
| Molar Refractivity | 42.08580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 156.034192588 g/mol | RDKit |
| Boiling Point | 240-246 °C @ 748 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 156.61 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO.
