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

• ChemBase ID: 27051
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: c1(NC(=O)CCl)c(C(C)C)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C11H14ClNO/c1-8(2)9-5-3-4-6-10(9)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: MHTCIMHUMDBERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01034344
• PubChem SID: 160990358
• PubChem CID: 3653545

CALCULATED PROPERTIES

• Acid pKa: 13.496478
• 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: 22.474272 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.766

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%