2-ethylbenzene-1,4-dicarbonitrile

• ChemBase ID: 88696
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: N#Cc1c(cc(cc1)C#N)CC
• Canonical SMILES: N#Cc1ccc(c(c1)CC)C#N
• InChI: InChI=1S/C10H8N2/c1-2-9-5-8(6-11)3-4-10(9)7-12/h3-5H,2H2,1H3
• InChIKey: IYELWAPDJVBJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbenzene-1,4-dicarbonitrile
• IUPAC Traditional name: 2-ethylbenzene-1,4-dicarbonitrile
• Synonyms: 1,4-Dicyano-2-ethylbenzene 98%

Database IDs

• CAS Number: 175278-32-7
• MDL Number: MFCD00221463
• PubChem SID: 162075617
• PubChem CID: 2736098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6434283
• LogD (pH = 7.4): 2.6434283
• Log P: 2.6434283
• Molar Refractivity: 47.1434 cm^3
• Polarizability: 17.597971 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Irritant