methyl 5-amino-2,4-difluorobenzoate

• ChemBase ID: 69093
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: C(=O)(c1c(cc(c(c1)N)F)F)OC
• Canonical SMILES: COC(=O)c1cc(N)c(cc1F)F
• InChI: InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,11H2,1H3
• InChIKey: HHAREYZKVHGBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 125568-73-2
• MDL Number: MFCD09396710
• PubChem SID: 162034822
• PubChem CID: 22110105

CALCULATED PROPERTIES

• Acid pKa: 18.028679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.433193
• LogD (pH = 7.4): 1.4332006
• Log P: 1.4332007
• Molar Refractivity: 43.2165 cm^3
• Polarizability: 15.458647 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.292

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%