2,2,2-trifluoroethyl N-(3-nitrophenyl)carbamate

• ChemBase ID: 251635
• Molecular Formular: C9H7F3N2O4
• Molecular Mass: 264.1580896
• Monoisotopic Mass: 264.03579137
• SMILES: [N+](=O)(c1cc(NC(=O)OCC(F)(F)F)ccc1)[O-]
• Canonical SMILES: O=C(Nc1cccc(c1)[N+](=O)[O-])OCC(F)(F)F
• InChI: InChI=1S/C9H7F3N2O4/c10-9(11,12)5-18-8(15)13-6-2-1-3-7(4-6)14(16)17/h1-4H,5H2,(H,13,15)
• InChIKey: ZBMIUZDPVYMZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-nitrophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-nitrophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-nitrophenylcarbamate

Database IDs

• CAS Number: 403-99-6
• MDL Number: MFCD01013361
• PubChem SID: 164307545
• PubChem CID: 16226929

CALCULATED PROPERTIES

• Acid pKa: 12.721036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7253277
• LogD (pH = 7.4): 2.7253258
• Log P: 2.7253277
• Molar Refractivity: 55.3194 cm^3
• Polarizability: 19.38814 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.092

Product Information

• Purity: 95%