3-chloro-5-fluoro-4-methoxybenzoic acid

• ChemBase ID: 296195
• Molecular Formular: C8H6ClFO3
• Molecular Mass: 204.5828432
• Monoisotopic Mass: 203.99894995
• SMILES: COc1c(cc(cc1Cl)C(=O)O)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)C(=O)O
• InChI: InChI=1S/C8H6ClFO3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)
• InChIKey: FDWCHZNFULHBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-4-methoxybenzoic acid
• IUPAC Traditional name: 3-chloro-5-fluoro-4-methoxybenzoic acid
• Synonyms: 3-Chloro-5-fluoro-4-methoxybenzoic acid; 3-氯-5-氟-4-甲氧基苯甲酸

Database IDs

• CAS Number: 886497-22-9
• EC Number: None
• MDL Number: MFCD04115864
• PubChem SID: 180681726
• PubChem CID: 3862547

CALCULATED PROPERTIES

• Acid pKa: 3.901768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6159128
• LogD (pH = 7.4): -0.9927729
• Log P: 2.2199042
• Molar Refractivity: 44.7986 cm^3
• Polarizability: 16.972332 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%