3-amino-4-(difluoromethoxy)benzoic acid

• ChemBase ID: 245445
• Molecular Formular: C8H7F2NO3
• Molecular Mass: 203.1428864
• Monoisotopic Mass: 203.03939953
• SMILES: C(=O)(c1cc(c(OC(F)F)cc1)N)O
• Canonical SMILES: FC(Oc1ccc(cc1N)C(=O)O)F
• InChI: InChI=1S/C8H7F2NO3/c9-8(10)14-6-2-1-4(7(12)13)3-5(6)11/h1-3,8H,11H2,(H,12,13)
• InChIKey: MGYAZPUZFPMDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(difluoromethoxy)benzoic acid
• IUPAC Traditional name: 3-amino-4-(difluoromethoxy)benzoic acid
• Synonyms: 3-amino-4-(difluoromethoxy)benzoic acid

Database IDs

• MDL Number: MFCD12168713
• PubChem SID: 164301355
• PubChem CID: 43379794

CALCULATED PROPERTIES

• Acid pKa: 4.9767547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9269057
• LogD (pH = 7.4): -0.8278583
• Log P: 1.5709897
• Molar Refractivity: 44.4867 cm^3
• Polarizability: 16.067959 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.648

Product Information

• Purity: 95%