2-chloro-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 26919
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(Nc1ccc(cc1)C(C)C)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H14ClNO/c1-8(2)9-3-5-10(6-4-9)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: NBPOAZHKOZEYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-(4-isopropylphenyl)acetamide
• Synonyms: 2-Chloro-N-(4-isopropylphenyl)acetamide; 2-Chloro-N-(4-isopropylphenyl)acetamide; 2-Chloro-4'-isopropylacetanilide; 2-chloro-N-[4-(propan-2-yl)phenyl]acetamide

Database IDs

• CAS Number: 1527-61-3
• MDL Number: MFCD00084931
• PubChem SID: 160990226
• PubChem CID: 607220

CALCULATED PROPERTIES

• Acid pKa: 13.731736
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9933093
• LogD (pH = 7.4): 2.993309
• Log P: 2.9933093
• Molar Refractivity: 59.865 cm^3
• Polarizability: 22.473288 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C
• Hydrophobicity(logP): 3.201

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%