benzyl N-(2,4-difluoro-3-formylphenyl)carbamate

• ChemBase ID: 65839
• Molecular Formular: C15H11F2NO3
• Molecular Mass: 291.2495464
• Monoisotopic Mass: 291.07069966
• SMILES: c1(c(c(ccc1F)NC(=O)OCc1ccccc1)F)C=O
• Canonical SMILES: O=Cc1c(F)ccc(c1F)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C15H11F2NO3/c16-12-6-7-13(14(17)11(12)8-19)18-15(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,20)
• InChIKey: HXSDOJSDJQFUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2,4-difluoro-3-formylphenyl)carbamate
• IUPAC Traditional name: benzyl N-(2,4-difluoro-3-formylphenyl)carbamate
• Synonyms: Benzyl 2,4-difluoro-3-formylphenylcarbamate

Database IDs

• CAS Number: 918524-07-9
• MDL Number: MFCD21648244
• PubChem SID: 162031578
• PubChem CID: 58086235

CALCULATED PROPERTIES

• Acid pKa: 11.973699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5526266
• LogD (pH = 7.4): 3.5526156
• Log P: 3.5526266
• Molar Refractivity: 74.174 cm^3
• Polarizability: 26.832209 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%