2-bromobut-2-ene

• ChemBase ID: 144739
• Molecular Formular: C4H7Br
• Molecular Mass: 135.00238
• Monoisotopic Mass: 133.97311222
• SMILES: CC=C(C)Br
• Canonical SMILES: CC=C(Br)C
• InChI: InChI=1S/C4H7Br/c1-3-4(2)5/h3H,1-2H3
• InChIKey: UILZQFGKPHAAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobut-2-ene
• IUPAC Traditional name: 2-bromo-2-butene
• Synonyms: 2-Bromo-2-butene, mixture of cis and trans; 2-溴-2-丁烯，顺式和反式混合物

Database IDs

• CAS Number: 13294-71-8
• EC Number: 236-316-2
• MDL Number: MFCD00000141
• Beilstein Number: 1733329
• PubChem SID: 24852903; 162238951
• PubChem CID: 20910

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/740 mmHg(lit.)
• Flash Point: 1 °C; 33.8 °F
• Density: 1.328 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3CH=C(Br)CH3

DETAILS

Sigma Aldrich - 215562

Packaging
25, 100, 500 g in glass bottle