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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 Mass:
128.56 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
Key Properties
Boiling Point
174.9 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
9.8 °C
CAS Common Chemistry
Density
1.26 g/cm³
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.56 g/mol | CAS Common Chemistry |
| 128.558 g/mol | RDKit | |
| 128.00289246 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2634 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chlorophenol | CAS Common Chemistry |
| Boiling Point | 174.9 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=ISPYQTSUDJAMAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9.8 °C | CAS Common Chemistry |
| Name | 2-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 | 2.0456000000000003 | RDKit |
| Molar Refractivity | 33.1168 | RDKit |
