3-chloro-4-hydroxy-5-methoxybenzoic acid

• ChemBase ID: 107049
• Molecular Formular: C8H7ClO4
• Molecular Mass: 202.59178
• Monoisotopic Mass: 202.00328638
• SMILES: COc1cc(cc(Cl)c1O)C(=O)O
• Canonical SMILES: COc1cc(cc(c1O)Cl)C(=O)O
• InChI: InChI=1S/C8H7ClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)
• InChIKey: XBRYEHVBBMSSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-5-methoxybenzoic acid
• IUPAC Traditional name: 3-chloro-4-hydroxy-5-methoxybenzoic acid
• Synonyms: 5-CHLOROVANILLIC ACID; 5-Chloro-4-hydroxy-3-methoxybenzoic acid; 3-Chloro-4-hydroxy-5-methoxybenzoic acid; 5-Chlorovanillic acid; 3-chloro-4-hydroxy-5-methoxybenzoic acid; 5-氯香草酸

Database IDs

• CAS Number: 62936-23-6; 69845-52-9
• EC Number: 263-766-7
• MDL Number: MFCD00016531
• Beilstein Number: 2648897
• PubChem SID: 162092994
• PubChem CID: 44215

CALCULATED PROPERTIES

• Acid pKa: 3.9918058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2560467
• LogD (pH = 7.4): -1.4101272
• Log P: 1.7736368
• Molar Refractivity: 46.5631 cm^3
• Polarizability: 17.831194 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C; 242-248°C
• Hydrophobicity(logP): 1.813

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: 95%; tech. 90%

DETAILS

MP Biomedicals - 05202356

MP Biomedicals Rare Chemical collection