2-{[(4-chlorophenyl)methyl]amino}-2-methylpropanenitrile

• ChemBase ID: 65961
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: N#CC(NCc1ccc(Cl)cc1)(C)C
• Canonical SMILES: N#CC(NCc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C11H13ClN2/c1-11(2,8-13)14-7-9-3-5-10(12)6-4-9/h3-6,14H,7H2,1-2H3
• InChIKey: LBKAOIHQAJTUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]amino}-2-methylpropanenitrile
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]amino}-2-methylpropanenitrile
• Synonyms: 2-{[(4-Chlorophenyl)methyl]amino}-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD10014479
• PubChem SID: 162031700
• PubChem CID: 28702611

CALCULATED PROPERTIES

• Molar Refractivity: 58.3819 cm^3
• Polarizability: 22.759735 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4818168
• LogD (pH = 7.4): 2.6700854
• Log P: 2.6731017

PROPERTIES

Physical Property

• Melting Point: 69 - 72 °C; 69-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%