2-chloro-N-[3-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 252352
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(Nc1cc(C(C)C)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C11H14ClNO/c1-8(2)9-4-3-5-10(6-9)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: YNVVQJCHGHPBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-(3-isopropylphenyl)acetamide
• Synonyms: 2-chloro-N-(3-isopropylphenyl)acetamide

Database IDs

• MDL Number: MFCD09802020
• PubChem SID: 164308262
• PubChem CID: 25323346

CALCULATED PROPERTIES

• Acid pKa: 13.476313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.993309
• LogD (pH = 7.4): 2.9933088
• Log P: 2.9933093
• Molar Refractivity: 59.865 cm^3
• Polarizability: 22.473677 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%