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2-Chloro-6-Fluoro-3-Methylbenzoic Acid
CAS: 32890-89-4 | C8H6ClFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32890-89-4
Molecular Formula:
C8H6ClFO2
Molecular Mass:
188.58 g/mol
Names and Synonyms:
2-Chloro-6-Fluoro-3-Methylbenzoic Acid
Benzoic acid, 2-chloro-6-fluoro-3-methyl-
m-Toluic acid, 2-chloro-6-fluoro-
2-Chloro-6-fluoro-3-methylbenzoic acid
2-Chloro-6-fluoro-m-toluic acid
Identifiers:
SMILES:
Cc1ccc(F)c(C(=O)O)c1Cl
InChI:
InChI=1S/C8H6ClFO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
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 | 188.58 g/mol | CAS Common Chemistry |
| 188.585 g/mol | RDKit | |
| 188.004035332 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(F)=CC=C(C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClFO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VCNCNVOMGXWTBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-6-fluoro-3-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4857199999999997 | RDKit |
| Molar Refractivity | 43.10630000000001 | RDKit |
