Back to Search
Molecule
3-Chlorobenzoic Acid
CAS: 535-80-8 · C7H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 535-80-8
- Molecular Formula
- C7H5ClO2
- Molecular Mass
- 156.57 g/mol
Identifiers
CAS Registry Number
535-80-8
SMILES
O=C(O)c1cccc(Cl)c1
InChI Key
LULAYUGMBFYYEX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Names and Synonyms
- 3-Chlorobenzoic Acid Synonym
- Benzoic acid, 3-chloro- Synonym
- Benzoic acid, m-chloro- Synonym
- 3-Chlorobenzoic acid Synonym
- m-Chlorobenzoic acid Synonym
- NSC 8443 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.57 g/mol | CAS Common Chemistry |
| 156.56799999999998 g/mol | RDKit | |
| 156.568 g/mol | RDKit | |
| 156.565 g/mol | chempirical lib | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.496 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Chlorobenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LULAYUGMBFYYEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | 3-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.99780708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 156.57 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO2.
