methyl 2-amino-3,4-difluorobenzoate

• ChemBase ID: 51718
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: C(=O)(c1c(c(c(cc1)F)F)N)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1N)F)F
• InChI: InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-3-5(9)6(10)7(4)11/h2-3H,11H2,1H3
• InChIKey: MQSMXRFDHQTFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3,4-difluorobenzoate
• IUPAC Traditional name: methyl 2-amino-3,4-difluorobenzoate
• Synonyms: Methyl 2-amino-3,4-difluorobenzoate

Database IDs

• MDL Number: MFCD09996886
• PubChem SID: 162056481
• PubChem CID: 22621156

CALCULATED PROPERTIES

• Acid pKa: 13.827819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0832007
• LogD (pH = 7.4): 2.0832005
• Log P: 2.0832007
• Molar Refractivity: 43.2165 cm^3
• Polarizability: 15.4568405 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%