6-fluoro-2,3-dimethoxybenzoic acid

• ChemBase ID: 291876
• Molecular Formular: C9H9FO4
• Molecular Mass: 200.1637632
• Monoisotopic Mass: 200.04848699
• SMILES: COc1ccc(F)c(C(=O)O)c1OC
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)F
• InChI: InChI=1S/C9H9FO4/c1-13-6-4-3-5(10)7(9(11)12)8(6)14-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: OXYSHPNWRGUQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dimethoxybenzoic acid
• IUPAC Traditional name: 6-fluoro-2,3-dimethoxybenzoic acid
• Synonyms: 6-Fluoro-2,3-dimethoxybenzoic acid

Database IDs

• CAS Number: 265670-72-2
• MDL Number: MFCD13193706
• PubChem SID: 180677407
• PubChem CID: 608235

CALCULATED PROPERTIES

• Acid pKa: 2.704706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2642939
• LogD (pH = 7.4): -2.042611
• Log P: 1.4581882
• Molar Refractivity: 46.457 cm^3
• Polarizability: 17.539263 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%