1-bromobut-2-ene

• ChemBase ID: 150688
• Molecular Formular: C4H7Br
• Molecular Mass: 135.00238
• Monoisotopic Mass: 133.97311222
• SMILES: C/C=C/CBr
• Canonical SMILES: C/C=C/CBr
• InChI: InChI=1S/C4H7Br/c1-2-3-4-5/h2-3H,4H2,1H3
• InChIKey: AVMHMVJVHYGDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromobut-2-ene
• IUPAC Traditional name: 1-bromobut-2-ene
• Synonyms: trans-1-Bromo-2-butene; Crotyl bromide; 反式-1-溴-2-丁烯; 巴豆基溴

Database IDs

• CAS Number: 29576-14-5
• MDL Number: MFCD00000248
• Beilstein Number: 1361394
• PubChem SID: 162244849; 24893087
• PubChem CID: 637532

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1393948
• LogD (pH = 7.4): 2.1393948
• Log P: 2.1393948
• Molar Refractivity: 29.132 cm^3
• Polarizability: 10.59409 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 1.312 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.480; n20/D 1.480(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37-36/37/38
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• 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: ~85% (GC); 85%
• Grade: technical; technical grade
• Impurities: ~15% 3-bromo-1-butene
• Contains: silver wool as stabilizer
• Linear Formula: CH3CH=CHCH2Br

DETAILS

Sigma Aldrich - C86405

Other Notes
remainder 3-bromo-1-butene
Packaging
5, 25 g in glass bottle