4-bromobut-1-ene

• ChemBase ID: 45018
• Molecular Formular: C4H7Br
• Molecular Mass: 135.00238
• Monoisotopic Mass: 133.97311222
• SMILES: BrCCC=C
• Canonical SMILES: BrCCC=C
• InChI: InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2
• InChIKey: DMAYBPBPEUFIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobut-1-ene
• IUPAC Traditional name: 4-bromo-1-butene; 4-bromobut-1-ene
• Synonyms: 4-Bromo-1-butene; Homoallyl bromide; 4-Bromobut-1-ene; 4-Bromo-but-1-ene; 1-Bromo-3-butene; 3-Butenyl bromide; 4-Bromobutene-1; Allylcarbinyl Bromide; 4-Bromo-1-butene; 4-Bromo-1-butene; 4-溴-1-丁烯

Database IDs

• CAS Number: 5162-44-7
• EC Number: 225-937-4
• MDL Number: MFCD00000258
• Beilstein Number: 1098377
• PubChem SID: 24850226; 162049781; 24850112
• PubChem CID: 21241

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0414212
• LogD (pH = 7.4): 2.0414212
• Log P: 2.0414212
• Molar Refractivity: 28.2135 cm^3
• Polarizability: 10.592228 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100 °C(lit.); 98-100°C; 98-100°C
• Flash Point: 1 °C; 1°C; 1°C(34°F); 33.8 °F
• Density: 1.33 g/mL at 25 °C(lit.); 1.330
• Refractive Index: 1.4625; 1.4630; n20/D 1.462; n20/D 1.462(lit.)
• Hydrophobicity(logP): 2.179

Safety Information

• Storage Warning: Highly Flammable/Irritant/Lachrymatory/Light Sensitive/Keep Cold; IRRITANT, LACHRYMATOR, FLAMMABLE; Light Sensitive
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37-42/43
• Safety Statements: 26-36/37/39; 9-16-23-24-26-33-37-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H334-H335; H225-H334-H319-H317-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338-P342 + P311
• 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: ≥98.0% (GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Contains: silver wool as stabilizer
• Linear Formula: BrCH2CH2CH=CH2

DETAILS

Sigma Aldrich - 167851

Application
Double alkylation of lactams, followed by Grubbs ring-closing metathesis, gives access to the bicyclic spiroimine ring system of the biotoxin gymnodimine.1
Used in a preparation of dienehydrazides which, in turn, provided cyclic enehydrazides by ring closing metathesis.
Packaging
1, 10, 50 g in glass bottle

Toronto Research Chemicals - B681845

4-Bromo-1-butene is a brominated alkene used as a reagent in organic synthesis.