2-(dimethylamino)benzonitrile

• ChemBase ID: 91260
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: N#Cc1c(cccc1)N(C)C
• Canonical SMILES: N#Cc1ccccc1N(C)C
• InChI: InChI=1S/C9H10N2/c1-11(2)9-6-4-3-5-8(9)7-10/h3-6H,1-2H3
• InChIKey: OEULOFHGYOFYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)benzonitrile
• IUPAC Traditional name: 2-(dimethylamino)benzonitrile
• Synonyms: 2-Cyano-N,N-dimethylaniline; 2-(Dimethylamino)benzonitrile 95+%; 2-(dimethylamino)benzonitrile

Database IDs

• CAS Number: 20925-24-0
• MDL Number: MFCD01313389
• PubChem SID: 162077964
• PubChem CID: 307171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9372914
• LogD (pH = 7.4): 1.9373847
• Log P: 1.9373859
• Molar Refractivity: 46.2082 cm^3
• Polarizability: 16.990881 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C/12mm
• Hydrophobicity(logP): 2.136

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%