3,6-difluoro-2-methoxybenzoic acid

• ChemBase ID: 94033
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: O=C(c1c(c(ccc1F)F)OC)O
• Canonical SMILES: COc1c(F)ccc(c1C(=O)O)F
• InChI: InChI=1S/C8H6F2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: LFXJCALGZMNDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-difluoro-2-methoxybenzoic acid
• IUPAC Traditional name: 3,6-difluoro-2-methoxybenzoic acid
• Synonyms: 3,6-Difluoro-2-methoxybenzoic acid

Database IDs

• MDL Number: MFCD08275290
• PubChem SID: 162080688
• PubChem CID: 16094245

CALCULATED PROPERTIES

• Acid pKa: 2.6140451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0390294
• LogD (pH = 7.4): -1.7474962
• Log P: 1.7585614
• Molar Refractivity: 40.2102 cm^3
• Polarizability: 14.832495 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C; 85-86°C
• Hydrophobicity(logP): 1.373

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%