2-chloro-N-(1-cyclopropylethyl)acetamide

• ChemBase ID: 251675
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: C1(CC1)C(NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NC(C1CC1)C
• InChI: InChI=1S/C7H12ClNO/c1-5(6-2-3-6)9-7(10)4-8/h5-6H,2-4H2,1H3,(H,9,10)
• InChIKey: PLCFXQXPDIHQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyclopropylethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1-cyclopropylethyl)acetamide
• Synonyms: 2-chloro-N-(1-cyclopropylethyl)acetamide

Database IDs

• MDL Number: MFCD07852072
• PubChem SID: 164307585
• PubChem CID: 16226952

CALCULATED PROPERTIES

• Acid pKa: 13.144614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.92788386
• LogD (pH = 7.4): 0.92788315
• Log P: 0.92788386
• Molar Refractivity: 40.4766 cm^3
• Polarizability: 15.967067 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%