Back to Search
Methyl 3-Chloro-4-Hydroxybenzoate
CAS: 3964-57-6 | C8H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3964-57-6
Molecular Formula:
C8H7ClO3
Molecular Mass:
186.59 g/mol
Names and Synonyms:
Methyl 3-Chloro-4-Hydroxybenzoate
Benzoic acid, 3-chloro-4-hydroxy-, methyl ester
Methyl 3-chloro-4-hydroxybenzoate
3-Chloro-4-hydroxybenzoic acid methyl ester
NSC 210795
Identifiers:
SMILES:
COC(=O)c1ccc(O)c(Cl)c1
InChI:
InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
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 | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.008371764 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSBIMTDWIGWJPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-chloro-4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.8321999999999998 | RDKit |
| Molar Refractivity | 44.45630000000002 | RDKit |
