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Molecule
3-Chlorophenol
CAS: 108-43-0 · C6H5ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-43-0
- Molecular Formula
- C6H5ClO
- Molecular Mass
- 128.56 g/mol
Identifiers
CAS Registry Number
108-43-0
SMILES
Oc1cccc(Cl)c1
InChI Key
HORNXRXVQWOLPJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
Names and Synonyms
- 3-Chlorophenol Synonym
- Phenol, 3-chloro- Synonym
- Phenol, m-chloro- Synonym
- 3-Chlorophenol Synonym
- m-Chlorophenol Synonym
- 3-Hydroxychlorobenzene Synonym
- m-Chlorophenic acid Synonym
- NSC 59700 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.56 g/mol | CAS Common Chemistry |
| 128.558 g/mol | RDKit | |
| 128.555 g/mol | chempirical lib | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.268 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Chlorophenol | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=HORNXRXVQWOLPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.6 °C | CAS Common Chemistry |
| Name | 3-Chlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0456 | RDKit |
| Molar Refractivity | 33.1168 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.00289246 g/mol | RDKit |
| Boiling Point | 214 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 128.56 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClO.
