(2E)-4-chloro-3-methylbut-2-enenitrile

• ChemBase ID: 164318
• Molecular Formular: C5H6ClN
• Molecular Mass: 115.56084
• Monoisotopic Mass: 115.01887688
• SMILES: C(/C(=C/C#N)/C)Cl
• Canonical SMILES: C/C(=C\C#N)/CCl
• InChI: InChI=1S/C5H6ClN/c1-5(4-6)2-3-7/h2H,4H2,1H3/b5-2+
• InChIKey: BSJPXSSFMNEOQV-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-chloro-3-methylbut-2-enenitrile
• IUPAC Traditional name: (2E)-4-chloro-3-methylbut-2-enenitrile
• Synonyms: 4-Chlor-3-methyl-crotononitril; 4-Chloro-3-methy-2-butenenitrile

Database IDs

• CAS Number: 4450-34-4
• PubChem SID: 162258453
• PubChem CID: 14631863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4613798
• LogD (pH = 7.4): 1.4613798
• Log P: 1.4613798
• Molar Refractivity: 31.0519 cm^3
• Polarizability: 11.3767185 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate,
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - C369155

This item is a cis trans mixture.