buta-1,3-diene; ethenylbenzene; prop-2-enenitrile

• ChemBase ID: 125620
• Molecular Formular: C15H17N
• Molecular Mass: 211.30218
• Monoisotopic Mass: 211.13609955
• SMILES: N#CC=C.C=Cc1ccccc1.C=CC=C
• Canonical SMILES: C=Cc1ccccc1.C=CC=C.C=CC#N
• InChI: InChI=1S/C8H8.C4H6.C3H3N/c1-2-8-6-4-3-5-7-8;1-3-4-2;1-2-3-4/h2-7H,1H2;3-4H,1-2H2;2H,1H2
• InChIKey: XECAHXYUAAWDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: buta-1,3-diene; ethenylbenzene; prop-2-enenitrile
• IUPAC Traditional name: 1,3-butadiene; acrylonitrile; styrene
• Synonyms: Acrylonitrile butadiene styrene

Database IDs

• CAS Number: 9003-56-9
• PubChem SID: 162219970
• PubChem CID: 24756
• Chemspider ID: 23143
• Wikipedia Title: Acrylonitrile_butadiene_styrene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7099478
• LogD (pH = 7.4): 2.7099478
• Log P: 2.7099478
• Molar Refractivity: 35.7443 cm^3
• Polarizability: 13.950644 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true