3-{[(4-chlorophenyl)methyl]amino}propanenitrile

• ChemBase ID: 297591
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: c1cc(ccc1CNCCC#N)Cl
• Canonical SMILES: N#CCCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN2/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5,13H,1,7-8H2
• InChIKey: CCDBUCXBPBMKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl]amino}propanenitrile
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl]amino}propanenitrile
• Synonyms: 3-(4-Chlorobenzylamino)propionitrile; 3-(4-氯苄基氨基)丙腈

Database IDs

• CAS Number: 62675-34-7
• MDL Number: MFCD08060974
• PubChem SID: 180683122
• PubChem CID: 24212024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16367942
• LogD (pH = 7.4): 1.675843
• Log P: 1.9085842
• Molar Refractivity: 53.8741 cm^3
• Polarizability: 20.918367 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A