benzyl 3-amino-2,6-difluorobenzoate

• ChemBase ID: 53711
• Molecular Formular: C14H11F2NO2
• Molecular Mass: 263.2394464
• Monoisotopic Mass: 263.07578504
• SMILES: c1(c(c(ccc1F)N)F)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(c1c(F)ccc(c1F)N)OCc1ccccc1
• InChI: InChI=1S/C14H11F2NO2/c15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9/h1-7H,8,17H2
• InChIKey: DGBMWLIYOSBXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-amino-2,6-difluorobenzoate
• IUPAC Traditional name: benzyl 3-amino-2,6-difluorobenzoate
• Synonyms: {3-[(Benzyloxy)carbonyl]-2,4-difluorophenyl}amine

Database IDs

• MDL Number: MFCD18157654
• PubChem SID: 162058474
• PubChem CID: 53396458

CALCULATED PROPERTIES

• Acid pKa: 18.226831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.157656
• LogD (pH = 7.4): 3.1576736
• Log P: 3.1576738
• Molar Refractivity: 67.8291 cm^3
• Polarizability: 24.877028 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%