benzyl N-(2,4-difluorophenyl)carbamate

• ChemBase ID: 65838
• Molecular Formular: C14H11F2NO2
• Molecular Mass: 263.2394464
• Monoisotopic Mass: 263.07578504
• SMILES: c1c(c(ccc1F)NC(=O)OCc1ccccc1)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)OCc1ccccc1
• InChI: InChI=1S/C14H11F2NO2/c15-11-6-7-13(12(16)8-11)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
• InChIKey: JSAYKGNHIVNWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2,4-difluorophenyl)carbamate
• IUPAC Traditional name: benzyl N-(2,4-difluorophenyl)carbamate
• Synonyms: Benzyl 2,4-difluorophenylcarbamate

Database IDs

• CAS Number: 112434-18-1
• MDL Number: MFCD21648243
• PubChem SID: 162031577
• PubChem CID: 11954520

CALCULATED PROPERTIES

• Acid pKa: 12.037859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8401241
• LogD (pH = 7.4): 3.8401148
• Log P: 3.8401244
• Molar Refractivity: 67.59 cm^3
• Polarizability: 24.882864 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%