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Molecule
2-Chloro-6-Hydroxybenzoic Acid
CAS: 56961-31-0 · C7H5ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56961-31-0
- Molecular Formula
- C7H5ClO3
- Molecular Mass
- 172.57 g/mol
Identifiers
CAS Registry Number
56961-31-0
SMILES
O=C(O)c1c(O)cccc1Cl
InChI Key
QCEPIUWMXRQPIF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)
Names and Synonyms
- 2-Chloro-6-Hydroxybenzoic Acid Synonym
- Benzoic acid, 2-chloro-6-hydroxy- Synonym
- Salicylic acid, 6-chloro- Synonym
- 2-Chloro-6-hydroxybenzoic acid Synonym
- 6-Chlorosalicylic acid 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 | |
| Canonical SMILES | O=C(O)C=1C(Cl)=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QCEPIUWMXRQPIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171.5-172.5 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-hydroxybenzoic 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 | 1.7438 | 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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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MW = 172.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO3.
