N-(2-chlorophenyl)-2,2-dimethylpropanamide

• ChemBase ID: 147530
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: CC(C)(C)C(=O)Nc1ccccc1Cl
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccccc1Cl
• InChI: InChI=1S/C11H14ClNO/c1-11(2,3)10(14)13-9-7-5-4-6-8(9)12/h4-7H,1-3H3,(H,13,14)
• InChIKey: XJDANTDMTCZGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-2,2-dimethylpropanamide
• Synonyms: 2′-Chloro-2,2-dimethylpropionanilide; 2′-氯-2,2-二甲基丙苯胺

Database IDs

• CAS Number: 62662-74-2
• MDL Number: MFCD01321364
• PubChem SID: 162241718; 24871552
• PubChem CID: 143933

CALCULATED PROPERTIES

• Acid pKa: 12.526498
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6145372
• LogD (pH = 7.4): 3.6145341
• Log P: 3.6145372
• Molar Refractivity: 59.4282 cm^3
• Polarizability: 22.608528 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CCONHC6H4Cl

DETAILS

Sigma Aldrich - 480169

Packaging
10 g in glass bottle