4-(aminomethyl)benzonitrile hydrochloride

• ChemBase ID: 68599
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: C(#N)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)C#N.Cl
• InChI: InChI=1S/C8H8N2.ClH/c9-5-7-1-2-8(6-10)4-3-7;/h1-4H,5,9H2;1H
• InChIKey: QREZLLYPLRPULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)benzonitrile hydrochloride
• Synonyms: 4-(Aminomethyl)benzonitrile hydrochloride; 4-(Aminomethyl)-benzonitrile hydrochloride; 4-Cyanobenzylamine hydrochloride; 4-(Aminomethyl)benzonitrile hydrochloride; 4-(氨甲基)氰苯盐酸盐; 4-氰基苄胺 盐酸盐; 4-(氨基甲基)苯腈 盐酸盐

Database IDs

• CAS Number: 15996-76-6
• MDL Number: MFCD01861472
• PubChem SID: 162034329; 24882419
• PubChem CID: 9942250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0230615
• LogD (pH = 7.4): -1.013218
• Log P: 0.95511043
• Molar Refractivity: 40.253 cm^3
• Polarizability: 15.538655 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274-279 °C(lit.); 279-284°C; 303 - 305°C
• Hydrophobicity(logP): 0.527

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: NH2CH2C6H4CN · HCl

DETAILS

Sigma Aldrich - 631396

Packaging
5, 25 g in glass bottle