3-[amino(cyano)methyl]benzonitrile

• ChemBase ID: 267852
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: N#CC(c1cc(C#N)ccc1)N
• Canonical SMILES: N#Cc1cccc(c1)C(C#N)N
• InChI: InChI=1S/C9H7N3/c10-5-7-2-1-3-8(4-7)9(12)6-11/h1-4,9H,12H2
• InChIKey: WXJVVUUVJNWYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[amino(cyano)methyl]benzonitrile
• IUPAC Traditional name: 3-[amino(cyano)methyl]benzonitrile
• Synonyms: 3-[amino(cyano)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09738882
• PubChem SID: 164323762
• PubChem CID: 16792085

CALCULATED PROPERTIES

• Acid pKa: 15.265097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21040621
• LogD (pH = 7.4): 0.6915969
• Log P: 0.7029989
• Molar Refractivity: 45.0622 cm^3
• Polarizability: 17.202106 Å^3
• Polar Surface Area: 73.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.206

Product Information

• Purity: 95%