3,5-difluoro-4-methoxybenzoic acid

• ChemBase ID: 93238
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: O(c1c(cc(cc1F)C(=O)O)F)C
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)O
• InChI: InChI=1S/C8H6F2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)
• InChIKey: YOWQTTYAQQPSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-methoxybenzoic acid
• IUPAC Traditional name: 3,5-difluoro-4-methoxybenzoic acid
• Synonyms: 4-Carboxy-2,6-difluoroanisole; 3,5-Difluoro-4-methoxybenzoic acid 99%; 3,5-Difluoro-4-methoxybenzoic acid; 3,5-difluoro-4-methoxybenzoic acid; 3,5-二氟-4-甲氧基苯甲酸

Database IDs

• CAS Number: 319-60-8
• EC Number: None
• MDL Number: MFCD01090994
• PubChem SID: 162079923
• PubChem CID: 2736987

CALCULATED PROPERTIES

• Acid pKa: 3.7642686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.021849135
• LogD (pH = 7.4): -1.5198666
• Log P: 1.7585614
• Molar Refractivity: 40.2102 cm^3
• Polarizability: 14.828692 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C; 164-166°C

Safety Information

• Storage Warning: Irritant
• 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%