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2-Chlorobenzoic Acid
CAS: 118-91-2 | C7H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-91-2
Molecular Formula:
C7H5ClO2
Molecular Mass:
156.57 g/mol
Names and Synonyms:
2-Chlorobenzoic Acid
Benzoic acid, 2-chloro-
Benzoic acid, o-chloro-
2-Chlorobenzoic acid
2-CBA
o-Chlorobenzoic acid
NSC 15042
NSC 32737
Identifiers:
SMILES:
O=C(O)c1ccccc1Cl
InChI:
InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Key Properties
Boiling Point
287 °C
CAS Common Chemistry
Melting Point
142 °C
CAS Common Chemistry
Density
1.54 g/cm³
CAS Common Chemistry
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 | 156.57 g/mol | CAS Common Chemistry |
| 156.56799999999998 g/mol | RDKit | |
| 155.99780708 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.544 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chlorobenzoic_acid | CAS Common Chemistry |
| Boiling Point | 287 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IKCLCGXPQILATA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 2-Chlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.0382 | RDKit |
| Molar Refractivity | 38.41130000000001 | RDKit |
