(2E)-4-bromo-1-chloro-2-methylbut-2-ene

• ChemBase ID: 162804
• Molecular Formular: C5H8BrCl
• Molecular Mass: 183.47402
• Monoisotopic Mass: 181.94978994
• SMILES: ClC/C(=C/CBr)/C
• Canonical SMILES: BrC/C=C(/CCl)\C
• InChI: InChI=1S/C5H8BrCl/c1-5(4-7)2-3-6/h2H,3-4H2,1H3/b5-2+
• InChIKey: KVRRYYFABPLXLQ-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-bromo-1-chloro-2-methylbut-2-ene
• IUPAC Traditional name: (2E)-4-bromo-1-chloro-2-methylbut-2-ene
• Synonyms: (E)-4-Bromo-1-chloro-2-methyl-2-butene

Database IDs

• CAS Number: 114506-04-6
• PubChem SID: 162256939
• PubChem CID: 10954190

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4565768
• LogD (pH = 7.4): 2.4565768
• Log P: 2.4565768
• Molar Refractivity: 38.2397 cm^3
• Polarizability: 14.337067 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Diethyl Ether; Methanol
• Apperance: Colourless Liquid