4,5-difluoro-2-methoxybenzoic acid

• ChemBase ID: 296148
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: COc1cc(c(cc1C(=O)O)F)F
• Canonical SMILES: COc1cc(F)c(cc1C(=O)O)F
• InChI: InChI=1S/C8H6F2O3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: GMFHKGUQWAQEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-methoxybenzoic acid
• IUPAC Traditional name: 4,5-difluoro-2-methoxybenzoic acid
• Synonyms: 4,5-Difluoro-2-methoxybenzoic acid; 4,5-二氟-2-甲氧基苯甲酸

Database IDs

• CAS Number: 425702-18-7
• EC Number: None
• MDL Number: MFCD06660196
• PubChem SID: 180681679
• PubChem CID: 12040835

CALCULATED PROPERTIES

• Acid pKa: 3.5403268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19431165
• LogD (pH = 7.4): -1.6043842
• Log P: 1.7585614
• Molar Refractivity: 40.2102 cm^3
• Polarizability: 14.827901 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%