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

• ChemBase ID: 233617
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(NC(c1ccccc1)C)C(Cl)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H14ClNO/c1-8(12)11(14)13-9(2)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)
• InChIKey: QSGXOZATHLLEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-phenylethyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(1-phenylethyl)propanamide
• Synonyms: 2-chloro-N-(1-phenylethyl)propanamide

Database IDs

• CAS Number: 40023-41-4
• MDL Number: MFCD05262954
• PubChem SID: 164289527
• PubChem CID: 3801710

CALCULATED PROPERTIES

• Acid pKa: 12.113319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.440544
• LogD (pH = 7.4): 2.4405365
• Log P: 2.440544
• Molar Refractivity: 57.6411 cm^3
• Polarizability: 22.560825 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.401

Product Information

• Purity: 95%