methyl 3-amino-2,6-difluorobenzoate

• ChemBase ID: 97831
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: O(C(=O)c1c(c(ccc1F)N)F)C
• Canonical SMILES: COC(=O)c1c(F)ccc(c1F)N
• InChI: InChI=1S/C8H7F2NO2/c1-13-8(12)6-4(9)2-3-5(11)7(6)10/h2-3H,11H2,1H3
• InChIKey: IUXHGFLADBGDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2,6-difluorobenzoate
• IUPAC Traditional name: methyl 3-amino-2,6-difluorobenzoate
• Synonyms: 2,4-Difluoro-3-(methoxycarbonyl)aniline; Methyl 3-amino-2,6-difluorobenzoate

Database IDs

• CAS Number: 84832-02-0
• MDL Number: MFCD13195461
• PubChem SID: 162084370
• PubChem CID: 45480188

CALCULATED PROPERTIES

• Acid pKa: 18.229946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4331884
• LogD (pH = 7.4): 1.4332006
• Log P: 1.4332007
• Molar Refractivity: 43.2165 cm^3
• Polarizability: 15.460563 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-24°C

Safety Information

• Storage Warning: Harmful/Irritant