2-(aminomethyl)benzonitrile hydrochloride

• ChemBase ID: 70835
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: C(#N)c1c(cccc1)CN.Cl
• Canonical SMILES: N#Cc1ccccc1CN.Cl
• InChI: InChI=1S/C8H8N2.ClH/c9-5-7-3-1-2-4-8(7)6-10;/h1-4H,5,9H2;1H
• InChIKey: RPZAONDDEHFWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)benzonitrile hydrochloride
• Synonyms: 2-(Aminomethyl)benzonitrile hydrochloride

Database IDs

• CAS Number: 1134529-25-1
• MDL Number: MFCD06797973
• PubChem SID: 162036544
• PubChem CID: 24721650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7412052
• LogD (pH = 7.4): -0.1396752
• Log P: 0.95511043
• Molar Refractivity: 40.253 cm^3
• Polarizability: 15.5390415 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%