2,2,2-trifluoroethyl N-(2-chloro-4-nitrophenyl)carbamate

• ChemBase ID: 263879
• Molecular Formular: C9H6ClF3N2O4
• Molecular Mass: 298.6031496
• Monoisotopic Mass: 297.99681902
• SMILES: [N+](=O)(c1cc(c(NC(=O)OCC(F)(F)F)cc1)Cl)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)[N+](=O)[O-])OCC(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2O4/c10-6-3-5(15(17)18)1-2-7(6)14-8(16)19-4-9(11,12)13/h1-3H,4H2,(H,14,16)
• InChIKey: OYRSBPWZLVBSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-chloro-4-nitrophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-chloro-4-nitrophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2-chloro-4-nitrophenyl)carbamate

Database IDs

• MDL Number: MFCD16039985
• PubChem SID: 164319789
• PubChem CID: 47002177

CALCULATED PROPERTIES

• Acid pKa: 12.063076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3293724
• LogD (pH = 7.4): 3.3293633
• Log P: 3.3293724
• Molar Refractivity: 60.1242 cm^3
• Polarizability: 21.416094 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%