3,3-diphenylaziridine-2-carbonitrile

• ChemBase ID: 69550
• Molecular Formular: C15H12N2
• Molecular Mass: 220.26918
• Monoisotopic Mass: 220.10004839
• SMILES: C(#N)C1NC1(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC1NC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2/c16-11-14-15(17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,17H
• InChIKey: MZNYYJFAHSNTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diphenylaziridine-2-carbonitrile
• IUPAC Traditional name: 3,3-diphenylaziridine-2-carbonitrile
• Synonyms: Diphenylmethyleniminoacetonitrile

Database IDs

• CAS Number: 70591-20-7
• PubChem SID: 162035276
• PubChem CID: 54099493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6772368
• LogD (pH = 7.4): 2.6772473
• Log P: 2.6772475
• Molar Refractivity: 66.5196 cm^3
• Polarizability: 26.121994 Å^3
• Polar Surface Area: 45.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%