methyl 5-amino-2,3-difluorobenzoate

• ChemBase ID: 286459
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: c1(c(c(cc(c1)N)F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)cc(c1F)F
• InChI: InChI=1S/C8H7F2NO2/c1-13-8(12)5-2-4(11)3-6(9)7(5)10/h2-3H,11H2,1H3
• InChIKey: CMYVFGDGDDRZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2,3-difluorobenzoate
• IUPAC Traditional name: methyl 5-amino-2,3-difluorobenzoate
• Synonyms: methyl 5-amino-2,3-difluorobenzoate

Database IDs

• MDL Number: MFCD16875975
• PubChem SID: 180671990
• PubChem CID: 63024358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4331495
• LogD (pH = 7.4): 1.4332
• Log P: 1.4332007
• Molar Refractivity: 43.2165 cm^3
• Polarizability: 15.456359 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.302

Product Information

• Purity: 95%