3-chloro-2-hydroxybenzoic acid

• ChemBase ID: 70761
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: C(=O)(c1c(c(ccc1)Cl)O)O
• Canonical SMILES: OC(=O)c1cccc(c1O)Cl
• InChI: InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: PPINMMULCRBDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-chloro-2-hydroxybenzoic acid
• Synonyms: 3-Chloro-2-hydroxybenzoic acid; 3-Chlorosalicylic acid; 3-Chloro-2-hydroxybenzoic Acid; NSC 18854; 3-Chlorosalicylic Acid; 3-氯水杨酸

Database IDs

• CAS Number: 1829-32-9
• EC Number: 217-379-5
• MDL Number: MFCD00010390
• PubChem SID: 24856663; 162036472
• PubChem CID: 74585

CALCULATED PROPERTIES

• Acid pKa: 2.6147177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2157337
• LogD (pH = 7.4): -0.925088
• Log P: 2.5813081
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.2672 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 173 - 175°C; 183-183.5°C; 184-186 °C(lit.)
• Hydrophobicity(logP): 2.599

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: ClC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 275697

Packaging
1 g in glass bottle

REFERENCES

• Shackelford, J.M.: J.O.C., 26, 4908 (1961)