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Molecule
3-Chlorosalicylic Acid
CAS: 1829-32-9 · C7H5ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1829-32-9
- Molecular Formula
- C7H5ClO3
- Molecular Mass
- 172.57 g/mol
Identifiers
CAS Registry Number
1829-32-9
SMILES
O=C(O)c1cccc(Cl)c1O
InChI Key
PPINMMULCRBDOS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)
Names and Synonyms
- 3-Chlorosalicylic Acid Systematic Name
- Benzoic acid, 3-chloro-2-hydroxy- Synonym
- Salicylic acid, 3-chloro- Synonym
- 3-Chloro-2-hydroxybenzoic acid Synonym
- 3-Chlorosalicylic acid Synonym
- NSC 18854 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.57 g/mol | CAS Common Chemistry |
| 172.56699999999998 g/mol | RDKit | |
| 172.567 g/mol | RDKit | |
| 172.564 g/mol | chempirical lib | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.863 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=1C=CC=C(Cl)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PPINMMULCRBDOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-182 °C | CAS Common Chemistry |
| Name | 3-Chlorosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.7437999999999998 | RDKit |
| 1.7438 | RDKit | |
| Molar Refractivity | 40.07610000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.9927217 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 172.57 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO3.
