1,4-dibromobut-2-ene

• ChemBase ID: 87580
• Molecular Formular: C4H6Br2
• Molecular Mass: 213.89844
• Monoisotopic Mass: 211.88362419
• SMILES: BrC/C=C/CBr
• Canonical SMILES: BrC/C=C/CBr
• InChI: InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2
• InChIKey: RMXLHIUHKIVPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromobut-2-ene; (2E)-1,4-dibromobut-2-ene
• IUPAC Traditional name: 2-butene, 1,4-dibromo-
• Synonyms: 1,4-DIBROMO-2-BUTENE; trans-1,4-Dibromobut-2-ene; (2E)-1,4-Dibromobut-2-ene; 1,4-dibromobut-2-ene; trans-1,4-Dibromo-2-butene; 反式-1,4-二溴-2-丁烯

Database IDs

• CAS Number: 821-06-7
• EC Number: 212-472-7
• MDL Number: MFCD00000249
• Beilstein Number: 1719696
• PubChem SID: 24860833; 162074620; 24893800
• PubChem CID: 641245

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3987107
• LogD (pH = 7.4): 2.3987107
• Log P: 2.3987107
• Molar Refractivity: 36.9412 cm^3
• Polarizability: 13.670144 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to slightly brown
• Melting Point: 48 - 51°C; 48-51 °C; 48-51 °C(lit.); 48-53°C
• Boiling Point: 205 °C(lit.); 205°C
• Flash Point: 113 °C; 113°C; 235.4 °F
• Hydrophobicity(logP): 2.032

Safety Information

• Storage Warning: Corrosive/Toxic/Lachrymatory/Light Sensitive/Keep Cold
• RTECS: EM4725000
• European Hazard Symbols: Toxic (T)
• UN Number: 2923
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 25-34; R:25
• Safety Statements: 26-36/37/39-45; S:28-29-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 99%
• Grade: purum
• Linear Formula: BrCH2CH=CHCH2Br

DETAILS

MP Biomedicals - 05209980

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D39207

Packaging
25, 100 g in glass bottle