2-bromo-3-methylbut-2-ene

• ChemBase ID: 148974
• Molecular Formular: C5H9Br
• Molecular Mass: 149.02896
• Monoisotopic Mass: 147.98876229
• SMILES: CC(=C(C)Br)C
• Canonical SMILES: CC(=C(C)C)Br
• InChI: InChI=1S/C5H9Br/c1-4(2)5(3)6/h1-3H3
• InChIKey: DBELOSOZLGEZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylbut-2-ene
• IUPAC Traditional name: 2-bromo-3-methylbut-2-ene
• Synonyms: 2-Bromo-3-methyl-2-butene; 2-溴-3-甲基-2-丁烯

Database IDs

• CAS Number: 3017-70-7
• MDL Number: MFCD00191852
• PubChem SID: 162243144; 24863097
• PubChem CID: 520467

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.29105
• LogD (pH = 7.4): 2.29105
• Log P: 2.29105
• Molar Refractivity: 33.37 cm^3
• Polarizability: 12.410354 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40 °C/75 mmHg(lit.)
• Flash Point: 25 °C; 77 °F
• Density: 1.284 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 96%
• Contains: copper pellets as stabilizer
• Linear Formula: (CH3)2C=C(Br)CH3

DETAILS

Sigma Aldrich - 371289

Packaging
5, 25 mL in glass bottle