methyl 4-amino-2,6-difluorobenzoate

• ChemBase ID: 278910
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: c1(c(cc(cc1F)N)F)C(=O)OC
• Canonical SMILES: COC(=O)c1c(F)cc(cc1F)N
• InChI: InChI=1S/C8H7F2NO2/c1-13-8(12)7-5(9)2-4(11)3-6(7)10/h2-3H,11H2,1H3
• InChIKey: UWPLTCWTTVMXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2,6-difluorobenzoate
• IUPAC Traditional name: methyl 4-amino-2,6-difluorobenzoate
• Synonyms: methyl 4-amino-2,6-difluorobenzoate

Database IDs

• CAS Number: 191478-99-6
• MDL Number: MFCD16038807
• PubChem SID: 164334820
• PubChem CID: 23001755

CALCULATED PROPERTIES

• Acid pKa: 19.66759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4331844
• LogD (pH = 7.4): 1.4332005
• Log P: 1.4332007
• Molar Refractivity: 43.2165 cm^3
• Polarizability: 15.458841 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%; 95+%