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3-Chlorophenol
CAS: 108-43-0 | C6H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-43-0
Molecular Formula:
C6H5ClO
Molecular Weight:
128.558 g/mol
Names and Synonyms:
3-Chlorophenol
Phenol, 3-chloro-
Phenol, m-chloro-
3-Chlorophenol
m-Chlorophenol
3-Hydroxychlorobenzene
m-Chlorophenic acid
NSC 59700
Identifiers:
SMILES:
Oc1cccc(Cl)c1
InChI:
InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 128.558 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 128.00289246 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.0456 | RDKit |
molecular_mass | 128.56 g/mol | Legacy Database |
density | 1.27 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/3-Chlorophenol None | Legacy Database |
cas-boiling-point | 214 °C @ Press: 760 Torr None | Legacy Database |
cas-canonical-smile | ClC1=CC=CC(O)=C1 None | Legacy Database |
cas-density | 1.268 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H None | Legacy Database |
cas-inchi-key | InChIKey=HORNXRXVQWOLPJ-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 32.6 °C None | Legacy Database |
cas-name | 3-Chlorophenol None | Legacy Database |
wikipedia-name | 3-Chlorophenol None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.1168 | RDKit |