methyl 2-amino-4,5-difluorobenzoate

• ChemBase ID: 69975
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: C(=O)(c1c(cc(c(c1)F)F)N)OC
• Canonical SMILES: COC(=O)c1cc(F)c(cc1N)F
• InChI: InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,11H2,1H3
• InChIKey: VIAQNTRKUPBQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4,5-difluorobenzoate
• IUPAC Traditional name: methyl 2-amino-4,5-difluorobenzoate
• Synonyms: Methyl 2-amino-4,5-difluorobenzoate

Database IDs

• CAS Number: 207346-42-7
• MDL Number: MFCD09264511
• PubChem SID: 162035700
• PubChem CID: 18472001

CALCULATED PROPERTIES

• Acid pKa: 18.075975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0831945
• LogD (pH = 7.4): 2.0832007
• Log P: 2.0832007
• Molar Refractivity: 43.2165 cm^3
• Polarizability: 15.455692 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.472

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%