2-chloro-N-ethylpropanamide

• ChemBase ID: 37724
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: C(=O)(NCC)C(Cl)C
• Canonical SMILES: CCNC(=O)C(Cl)C
• InChI: InChI=1S/C5H10ClNO/c1-3-7-5(8)4(2)6/h4H,3H2,1-2H3,(H,7,8)
• InChIKey: RESXWKTXWDVKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethylpropanamide
• IUPAC Traditional name: 2-chloro-N-ethylpropanamide
• Synonyms: 2-Chloro-N-ethylpropanamide

Database IDs

• CAS Number: 67791-81-5
• MDL Number: MFCD08239633
• PubChem SID: 161001031
• PubChem CID: 105620

CALCULATED PROPERTIES

• Acid pKa: 13.14336
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.65630376
• LogD (pH = 7.4): 0.65630305
• Log P: 0.65630376
• Molar Refractivity: 33.3583 cm^3
• Polarizability: 13.026555 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.593

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%