3-chloro-4-hydroxybenzoic acid

• ChemBase ID: 106997
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: OC(=O)c1ccc(O)c(Cl)c1
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
• InChIKey: QGNLHMKIGMZKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-chloro-4-hydroxybenzoic acid
• Synonyms: 3-CHLORO-4-HYDROXYBENZOIC ACID; 3-Chloro-4-hydroxybenzoic acid; 3-氯-4-羟基苯甲酸

Database IDs

• CAS Number: 3964-58-7
• EC Number: 223-574-6
• MDL Number: MFCD00002549
• Beilstein Number: 2207866
• PubChem SID: 162093400
• PubChem CID: 19860

CALCULATED PROPERTIES

• Acid pKa: 4.214774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62571764
• LogD (pH = 7.4): -1.1612263
• Log P: 1.931308
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.26497 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%, may contain up to ca 6% water

DETAILS

MP Biomedicals - 05202179

MP Biomedicals Rare Chemical collection