cyano(phenyl)methanaminium chloride

• ChemBase ID: 302023
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1ccc(cc1)C(C#N)[NH3+].[Cl-]
• Canonical SMILES: [NH3+]C(c1ccccc1)C#N.[Cl-]
• InChI: InChI=1S/C8H8N2.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5,8H,10H2;1H
• InChIKey: OGSYCVCLXAFDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(phenyl)methanaminium chloride
• IUPAC Traditional name: cyano(phenyl)methanaminium chloride
• Synonyms: alpha-Aminobenzyl cyanide hydrochloride; alpha-Aminophenylacetonitrile hydrochloride; alpha-Phenylglycinonitrile hydrochloride; α-苯基甘油腈盐酸盐

Database IDs

• CAS Number: 53641-60-4
• EC Number: 258-680-1
• MDL Number: MFCD00013022
• Beilstein Number: 4155088

CALCULATED PROPERTIES

• Acid pKa: 16.117779
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.24785917
• LogD (pH = 7.4): 0.8309055
• Log P: 0.8469027
• Molar Refractivity: 50.6334 cm^3
• Polarizability: 15.308617 Å^3
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 164°C dec.

Safety Information

• RTECS: AL7820000
• European Hazard Symbols: X
• UN Number: UN3439
• 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

Product Information

• Purity: tech. 85%