2,2,2-trichloroethyl N-[(1E)-buta-1,3-dien-1-yl]carbamate

• ChemBase ID: 163125
• Molecular Formular: C7H8Cl3NO2
• Molecular Mass: 244.50292
• Monoisotopic Mass: 242.96206154
• SMILES: C(OC(=O)N/C=C/C=C)C(Cl)(Cl)Cl
• Canonical SMILES: C=C/C=C/NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C7H8Cl3NO2/c1-2-3-4-11-6(12)13-5-7(8,9)10/h2-4H,1,5H2,(H,11,12)/b4-3+
• InChIKey: NERUESRQTJURBD-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl N-[(1E)-buta-1,3-dien-1-yl]carbamate
• IUPAC Traditional name: 2,2,2-trichloroethyl N-[(1E)-buta-1,3-dien-1-yl]carbamate
• Synonyms: (E)-1,3-Butadienyl-carbamic Acid 2,2,2-Trichloroethyl Ester; 2,2,2-Trichloroethyl trans-1,3-Butadiene-1-carbamate; trans-N-(1E)-1,3-Butadien-1-yl-carbamic Acid 2,2,2-Trichloroethyl Ester

Database IDs

• CAS Number: 77627-82-8
• PubChem SID: 162257260
• PubChem CID: 12546491

CALCULATED PROPERTIES

• Acid pKa: 12.838013
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.419725
• LogD (pH = 7.4): 2.4197235
• Log P: 2.419725
• Molar Refractivity: 54.9515 cm^3
• Polarizability: 20.777452 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid