3-chloro-N-[4-(cyanomethyl)phenyl]-2,2-dimethylpropanamide

• ChemBase ID: 42589
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: C(=O)(C(CCl)(C)C)Nc1ccc(cc1)CC#N
• Canonical SMILES: ClCC(C(=O)Nc1ccc(cc1)CC#N)(C)C
• InChI: InChI=1S/C13H15ClN2O/c1-13(2,9-14)12(17)16-11-5-3-10(4-6-11)7-8-15/h3-6H,7,9H2,1-2H3,(H,16,17)
• InChIKey: FUBXZOBRCICZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(cyanomethyl)phenyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-[4-(cyanomethyl)phenyl]-2,2-dimethylpropanamide
• Synonyms: 3-Chloro-N-[4-(cyanomethyl)phenyl]-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00793453
• PubChem SID: 162047352
• PubChem CID: 2764511

CALCULATED PROPERTIES

• Acid pKa: 13.663687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7800105
• LogD (pH = 7.4): 2.7800102
• Log P: 2.7800105
• Molar Refractivity: 69.736 cm^3
• Polarizability: 26.079731 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%