2-bromobut-2-ene

• ChemBase ID: 142660
• 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
• InChIKey: UILZQFGKPHAAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobut-2-ene
• IUPAC Traditional name: 2-bromo-2-butene
• Synonyms: (E)-2-Bromo-2-butene; (Z)-2-Bromo-2-butene; 2-Bromo-2-butene; 2-Bromo-2-butene, cis + trans; 2-BROMO-2-BUTENE; (E)-2-溴-2-丁烯; (Z)-2-溴-2-丁烯; 2-溴-2-丁烯, 顺式+反式

Database IDs

• CAS Number: 3017-68-3; 13294-71-8; 3017-71-8
• EC Number: 236-316-2
• MDL Number: MFCD00191841; MFCD00000141
• Beilstein Number: 1733329
• PubChem SID: 162236886; 24884291; 24884290
• PubChem CID: 5323715

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; 84 °C(lit.); 86-87 °C(lit.); 91-92 °C(lit.)
• Flash Point: 1 °C; -1 °C; 1°C(33°F); 23 °F; 30.2 °F; 33.8 °F; -5 °C
• Density: 1.320 g/mL at 20 °C(lit.); 1.328; 1.331 g/mL at 25 °C(lit.); 1.332 g/mL at 25 °C(lit.)
• Refractive Index: 1.4610; n20/D 1.459; n20/D 1.459(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 16; 16-29-33; 7/9-16-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: ≥97.0% (GC); 96%; 97%; 98%
• Grade: purum
• Linear Formula: CH3CH=C(Br)CH3

DETAILS

Sigma Aldrich - 657484

Packaging
1, 5 mL in glass bottle

Sigma Aldrich - 657476

Packaging
1, 5 mL in glass bottle