2-chloro-5-hydroxybenzoic acid

• ChemBase ID: 52912
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: c1(ccc(c(c1)C(=O)O)Cl)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H5ClO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: UTVCLUZQPSRKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-chloro-5-hydroxybenzoic acid
• Synonyms: 2-Chloro-5-hydroxybenzoic acid; 2-Chloro-5-hydroxybenzoic acid; 3-Carboxy-4-chlorophenol; 2-Chloro-5-hydroxybenzoic acid 98%; 2-氯-5-羟基苯甲酸

Database IDs

• CAS Number: 56961-30-9
• EC Number: None
• MDL Number: MFCD04038818
• PubChem SID: 162057675
• PubChem CID: 458210

CALCULATED PROPERTIES

• Acid pKa: 2.824711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.688157
• LogD (pH = 7.4): -1.570991
• Log P: 1.931308
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.259667 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C; 178-180°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%; 99%