3-chloro-N-(1-phenylethyl)propanamide

• ChemBase ID: 60550
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: N(C(=O)CCCl)C(c1ccccc1)C
• Canonical SMILES: ClCCC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C11H14ClNO/c1-9(13-11(14)7-8-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
• InChIKey: XMIFWHHFOCEJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(1-phenylethyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(1-phenylethyl)propanamide
• Synonyms: 3-Chloro-N-(1-phenylethyl)propanamide

Database IDs

• CAS Number: 80364-90-5
• MDL Number: MFCD00463567
• PubChem SID: 162026291
• PubChem CID: 3062198

CALCULATED PROPERTIES

• Acid pKa: 14.121783
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1087923
• LogD (pH = 7.4): 2.1087923
• Log P: 2.1087925
• Molar Refractivity: 57.8466 cm^3
• Polarizability: 22.557219 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.851

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%