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2-Chlorophenol
CAS: 95-57-8 | C6H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-57-8
Molecular Formula:
C6H5ClO
Molecular Weight:
128.558 g/mol
Names and Synonyms:
2-Chlorophenol
Phenol, 2-chloro-
Phenol, o-chloro-
2-Chlorophenol
o-Chlorophenol
2-Hydroxychlorobenzene
1-Chloro-2-hydroxybenzene
o-Chlorophenic acid
NSC 2870
NSC 5725
Identifiers:
SMILES:
Oc1ccccc1Cl
InChI:
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/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 |
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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 | 2.0456000000000003 | RDKit |
molecular_mass | 128.56 g/mol | Legacy Database |
density | 1.26 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/2-Chlorophenol None | Legacy Database |
cas-boiling-point | 174.9 °C @ Press: 760 Torr None | Legacy Database |
cas-canonical-smile | ClC=1C=CC=CC1O None | Legacy Database |
cas-density | 1.2634 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H None | Legacy Database |
cas-inchi-key | InChIKey=ISPYQTSUDJAMAB-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 9.8 °C None | Legacy Database |
cas-name | 2-Chlorophenol None | Legacy Database |
wikipedia-name | 2-Chlorophenol None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.1168 | RDKit |