2-(bromomethyl)but-1-ene

• ChemBase ID: 284756
• Molecular Formular: C5H9Br
• Molecular Mass: 149.02896
• Monoisotopic Mass: 147.98876229
• SMILES: C(=C)(CBr)CC
• Canonical SMILES: CCC(=C)CBr
• InChI: InChI=1S/C5H9Br/c1-3-5(2)4-6/h2-4H2,1H3
• InChIKey: GGSSDTPXFJPNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)but-1-ene
• IUPAC Traditional name: 2-(bromomethyl)but-1-ene
• Synonyms: 2-(bromomethyl)but-1-ene

Database IDs

• MDL Number: MFCD20621327
• PubChem SID: 180670287
• PubChem CID: 11062538

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4406898
• LogD (pH = 7.4): 2.4406898
• Log P: 2.4406898
• Molar Refractivity: 32.3415 cm^3
• Polarizability: 12.395763 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.578

Product Information

• Purity: 95%