1-bromobut-2-yne

• ChemBase ID: 89897
• Molecular Formular: C4H5Br
• Molecular Mass: 132.9865
• Monoisotopic Mass: 131.95746216
• SMILES: BrCC#CC
• Canonical SMILES: CC#CCBr
• InChI: InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3
• InChIKey: LNNXOEHOXSYWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromobut-2-yne
• IUPAC Traditional name: 1-bromobut-2-yne
• Synonyms: 1-Bromo-2-butyne; 1-Bromobut-2-yne; 1-BROMO-2-BUTYNE; 1-溴-2-丁炔

Database IDs

• CAS Number: 3355-28-0
• EC Number: 000-000-0
• MDL Number: MFCD00190233
• Beilstein Number: 605306
• PubChem SID: 162076752; 24850119; 24866752
• PubChem CID: 2756862

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.086023
• LogD (pH = 7.4): 2.086023
• Log P: 2.086023
• Molar Refractivity: 27.3768 cm^3
• Polarizability: 9.806269 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 108°C
• Boiling Point: 123-125°C; 40-41 °C/20 mmHg(lit.); 40-41°C/20mm
• Flash Point: 36 °C; 36°C; 36°C(96°F); 96.8 °F
• Density: 1.473; 1.519; 1.519 g/mL at 25 °C(lit.)
• Refractive Index: 1.5080; n20/D 1.508; n20/D 1.508(lit.)
• Hydrophobicity(logP): 1.905

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-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 3

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: CH3C≡CCH2Br

DETAILS

Sigma Aldrich - 427292

Application
Exploited in the synthesis of axially chiral teranyl compounds.1
Packaging
1, 5 g in glass bottle