(2E)-2-bromobut-2-ene

• ChemBase ID: 6799
• Molecular Formular: C4H7Br
• Molecular Mass: 135.00238
• Monoisotopic Mass: 133.97311222
• SMILES: C/C(=C\C)/Br
• Canonical SMILES: C/C=C(/Br)\C
• InChI: InChI=1S/C4H7Br/c1-3-4(2)5/h3H,1-2H3/b4-3+
• InChIKey: UILZQFGKPHAAOU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-bromobut-2-ene
• IUPAC Traditional name: 2-bromo-2-butene (cis)
• Synonyms: 2-Bromo-2-butene

Database IDs

• CAS Number: 13294-71-8
• MDL Number: MFCD00000141
• PubChem SID: 160970106
• PubChem CID: 5364387

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0476887
• LogD (pH = 7.4): 2.0476887
• Log P: 2.0476887
• Molar Refractivity: 29.088 cm^3
• Polarizability: 10.608374 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-90°C
• Density: 1.328
• Refractive Index: 1.4613

Safety Information

• Storage Warning: FLAMMABLE
• TSCA Listed: true

Product Information

• Purity: 98%