3-chloro-2,2-dimethyl-N-phenylpropanamide

• ChemBase ID: 39915
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(C(CCl)(C)C)Nc1ccccc1
• Canonical SMILES: ClCC(C(=O)Nc1ccccc1)(C)C
• InChI: InChI=1S/C11H14ClNO/c1-11(2,8-12)10(14)13-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)
• InChIKey: GRKXHRAZNFTCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethyl-N-phenylpropanamide
• IUPAC Traditional name: 3-chloro-2,2-dimethyl-N-phenylpropanamide
• Synonyms: 3-Chloro-2,2-dimethyl-N-phenylpropanamide

Database IDs

• CAS Number: 82820-74-4
• MDL Number: MFCD07698577
• PubChem SID: 161003222
• PubChem CID: 7062063

CALCULATED PROPERTIES

• Acid pKa: 13.853219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0843134
• LogD (pH = 7.4): 3.0843132
• Log P: 3.0843134
• Molar Refractivity: 59.4491 cm^3
• Polarizability: 22.549122 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C
• Hydrophobicity(logP): 2.461

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%