2-chloro-6-fluoro-3-methoxybenzoic acid

• ChemBase ID: 296157
• Molecular Formular: C8H6ClFO3
• Molecular Mass: 204.5828432
• Monoisotopic Mass: 203.99894995
• SMILES: COc1ccc(c(c1Cl)C(=O)O)F
• Canonical SMILES: COc1ccc(c(c1Cl)C(=O)O)F
• InChI: InChI=1S/C8H6ClFO3/c1-13-5-3-2-4(10)6(7(5)9)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: UXTMPKFTDKMFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-3-methoxybenzoic acid
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methoxybenzoic acid
• Synonyms: 2-Chloro-6-fluoro-3-methoxybenzoic acid; 2-氯-6-氟-3-甲氧基苯甲酸

Database IDs

• CAS Number: 886499-40-7
• EC Number: None
• MDL Number: MFCD04115942
• PubChem SID: 180681688
• PubChem CID: 3699961

CALCULATED PROPERTIES

• Acid pKa: 2.0755682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95301145
• LogD (pH = 7.4): -1.3026575
• Log P: 2.2199042
• Molar Refractivity: 44.7986 cm^3
• Polarizability: 16.989662 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%