4-bromo-2-methylbut-1-ene

• ChemBase ID: 288564
• Molecular Formular: C5H9Br
• Molecular Mass: 149.02896
• Monoisotopic Mass: 147.98876229
• SMILES: C=C(C)CCBr
• Canonical SMILES: CC(=C)CCBr
• InChI: InChI=1S/C5H9Br/c1-5(2)3-4-6/h1,3-4H2,2H3
• InChIKey: IZMWJUPSQXIVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylbut-1-ene
• IUPAC Traditional name: 4-bromo-2-methylbut-1-ene
• Synonyms: 4-Bromo-2-methylbut-1-ene; 4-Bromo-2-methyl-but-1-ene

Database IDs

• CAS Number: 20038-12-4
• MDL Number: MFCD11848510
• PubChem SID: 180674095
• PubChem CID: 549585

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2847824
• LogD (pH = 7.4): 2.2847824
• Log P: 2.2847824
• Molar Refractivity: 32.4955 cm^3
• Polarizability: 12.393735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%