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4-Amino-2-Chlorophenol
CAS: 3964-52-1 | C6H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3964-52-1
Molecular Formula:
C6H6ClNO
Molecular Weight:
143.573 g/mol
Names and Synonyms:
4-Amino-2-Chlorophenol
Phenol, 4-amino-2-chloro-
4-Amino-2-chlorophenol
2-Chloro-4-aminophenol
3-Chloro-4-hydroxyaniline
m-Chloro-p-hydroxyaniline
(3-Chloro-4-hydroxyphenyl)amine
2-Chloro-p-aminophenol
Identifiers:
SMILES:
Nc1ccc(O)c(Cl)c1
InChI:
InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
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 | 143.573 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 143.013791492 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 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 | 46.25 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.6278 | RDKit |
molecular_mass | 143.57 g/mol | Legacy Database |
cas-canonical-smile | ClC1=CC(N)=CC=C1O None | Legacy Database |
cas-inchi | InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2 None | Legacy Database |
cas-inchi-key | InChIKey=ZYZQSCWSPFLAFM-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 162 °C None | Legacy Database |
cas-name | 4-Amino-2-chlorophenol None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.5292 | RDKit |