hydrogen 4-(aminomethyl)benzonitrile chloride

• ChemBase ID: 286733
• Molecular Formular: C8H8ClN2-
• Molecular Mass: 167.61552
• Monoisotopic Mass: 167.03760095
• SMILES: c1c(ccc(c1)CN)C#N.[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/p-1
• InChIKey: QREZLLYPLRPULF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 4-(aminomethyl)benzonitrile chloride
• IUPAC Traditional name: hydrogen 4-(aminomethyl)benzonitrile chloride
• Synonyms: 4-(Aminomethyl)benzonitrile hydrochloride

Database IDs

• CAS Number: 15996-76-6
• MDL Number: MFCD01861472
• PubChem SID: 180672264
• PubChem CID: 18630719

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

Product Information

• Purity: 97%