2-(3-methylbut-3-en-1-yl)benzonitrile

• ChemBase ID: 73839
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: N#Cc1ccccc1CCC(=C)C
• Canonical SMILES: N#Cc1ccccc1CCC(=C)C
• InChI: InChI=1S/C12H13N/c1-10(2)7-8-11-5-3-4-6-12(11)9-13/h3-6H,1,7-8H2,2H3
• InChIKey: WRXDYGLTPCDALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-3-en-1-yl)benzonitrile
• IUPAC Traditional name: 2-(3-methylbut-3-en-1-yl)benzonitrile
• Synonyms: 4-(2-Cyanophenyl)-2-methylbut-1-ene; 2-(3-Methylbut-3-en-1-yl)benzonitrile

Database IDs

• CAS Number: 731772-68-2
• MDL Number: MFCD00671927
• PubChem SID: 162038758
• PubChem CID: 24721755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6158426
• LogD (pH = 7.4): 3.6158426
• Log P: 3.6158426
• Molar Refractivity: 54.9499 cm^3
• Polarizability: 21.099413 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-115°C/0.02mm

Safety Information

• Storage Warning: Harmful/Irritant