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4-Chlororesorcinol
CAS: 95-88-5 | C6H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-88-5
Molecular Formula:
C6H5ClO2
Molecular Weight:
144.55700000000002 g/mol
Names and Synonyms:
4-Chlororesorcinol
1,3-Benzenediol, 4-chloro-
Resorcinol, 4-chloro-
4-Chloro-1,3-benzenediol
C.I. 76510
4-Chlororesorcinol
4-Chloro-1,3-dihydroxybenzene
4-Chlororesorcin
p-Chlororesorcinol
6-Chlororesorcinol
2,4-Dihydroxychlorobenzene
1-Chloro-2,4-dihydroxybenzene
NSC 1569
NSC 6298
Identifiers:
SMILES:
Oc1ccc(Cl)c(O)c1
InChI:
InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.56 g/mol | Legacy Database |
| cas-boiling-point | 147 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=C(O)C=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H None | Legacy Database |
| cas-inchi-key | InChIKey=JQVAPEJNIZULEK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107 °C None | Legacy Database |
| cas-name | 4-Chlororesorcinol None | Legacy Database |
| LogP | 1.7511999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.55700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.99780708 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 | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.781600000000005 | RDKit |
