N-ethylcarbamoyl chloride

• ChemBase ID: 245574
• Molecular Formular: C3H6ClNO
• Molecular Mass: 107.53884
• Monoisotopic Mass: 107.0137915
• SMILES: C(=O)(NCC)Cl
• Canonical SMILES: CCNC(=O)Cl
• InChI: InChI=1S/C3H6ClNO/c1-2-5-3(4)6/h2H2,1H3,(H,5,6)
• InChIKey: PJLHXSBKGRJXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethylcarbamoyl chloride
• IUPAC Traditional name: N-ethylcarbamoyl chloride
• Synonyms: N-ethylcarbamoyl chloride

Database IDs

• MDL Number: MFCD19216823
• PubChem SID: 164301484
• PubChem CID: 12321963

CALCULATED PROPERTIES

• Acid pKa: 11.214718
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.55692166
• LogD (pH = 7.4): 0.5568635
• Log P: 0.55692244
• Molar Refractivity: 24.8242 cm^3
• Polarizability: 9.427532 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%