3,4-difluoro-2-methoxybenzoic acid

• ChemBase ID: 99804
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: O=C(c1c(c(c(cc1)F)F)OC)O
• Canonical SMILES: COc1c(ccc(c1F)F)C(=O)O
• InChI: InChI=1S/C8H6F2O3/c1-13-7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,1H3,(H,11,12)
• InChIKey: BGBIVLWLYHILBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-2-methoxybenzoic acid
• IUPAC Traditional name: 3,4-difluoro-2-methoxybenzoic acid
• Synonyms: 3,4-Difluoro-2-methoxybenzoic acid; 3,4-Difluoro-2-methoxybenzoic acid 97+%; 3,4-Difluoro-2-Methoxybenzoic acid; 3,4-二氟-2-甲氧基苯甲酸

Database IDs

• CAS Number: 875664-52-1
• EC Number: None
• MDL Number: MFCD03428593
• PubChem SID: 162086052
• PubChem CID: 24721619

CALCULATED PROPERTIES

• Acid pKa: 3.5751424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16076736
• LogD (pH = 7.4): -1.592992
• Log P: 1.7585614
• Molar Refractivity: 40.2102 cm^3
• Polarizability: 14.828335 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C

Safety Information

• Storage Warning: Harmful
• 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%