benzyl(cyanomethyl)azanium chloride

• ChemBase ID: 302545
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: c1ccc(cc1)C[NH2+]CC#N.[Cl-]
• Canonical SMILES: N#CC[NH2+]Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C9H10N2.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h1-5,11H,7-8H2;1H
• InChIKey: OJUIRUMDLUMSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(cyanomethyl)azanium chloride
• IUPAC Traditional name: benzyl(cyanomethyl)azanium chloride
• Synonyms: N-Benzylaminoacetonitrile hydrochloride; N-苄基氨基乙腈盐酸盐

Database IDs

• CAS Number: 63086-36-2
• EC Number: 000-000-0
• MDL Number: MFCD02094033
• Beilstein Number: 3699545

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.89819264
• LogD (pH = 7.4): 1.0649269
• Log P: 1.0675268
• Molar Refractivity: 55.7848 cm^3
• Polarizability: 17.156618 Å^3
• Polar Surface Area: 40.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-160°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%