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Benzoic Acid, 4-Chloro-3-Methyl-, Methyl Ester
CAS: 91367-05-4 | C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91367-05-4
Molecular Formula:
C9H9ClO2
Molecular Mass:
184.62 g/mol
Names and Synonyms:
Benzoic Acid, 4-Chloro-3-Methyl-, Methyl Ester
Benzoic acid, 4-chloro-3-methyl-, methyl ester
m-Toluic acid, 4-chloro-, methyl ester
4-Chloro-3-methylbenzoic acid methyl ester
Methyl 4-chloro-3-methylbenzoate
Identifiers:
SMILES:
COC(=O)c1ccc(Cl)c(C)c1
InChI:
InChI=1S/C9H9ClO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
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 | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999999 g/mol | RDKit | |
| 184.029107208 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(Cl)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOTGNXMPQNGYDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-chloro-3-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.4350200000000006 | RDKit |
| Molar Refractivity | 47.52850000000002 | RDKit |
