2-chloro-4-methoxybenzoic acid

• ChemBase ID: 68670
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(c1c(cc(cc1)OC)Cl)O
• Canonical SMILES: COc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C8H7ClO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• InChIKey: IBANGHTVBPZCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxybenzoic acid
• IUPAC Traditional name: 2-chloro-4-methoxybenzoic acid
• Synonyms: 2-Chloro-4-methoxybenzoic acid; 2-Chloro-4-methoxybenzoic acid; 2-氯-4-甲氧基苯甲酸

Database IDs

• CAS Number: 21971-21-1
• MDL Number: MFCD00085943
• PubChem SID: 162034400
• PubChem CID: 12648026

CALCULATED PROPERTIES

• Acid pKa: 3.3758328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03346339
• LogD (pH = 7.4): -1.3316962
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.15074 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.176

Safety Information

• Storage Warning: 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: 95%; 95+%; 98%