4-Bromo-1-butyne - ≥97%(GC) , CAS No.38771-21-0

CAS: 38771-21-0 Cat. No.: B151807 Molecular Weight: 132.99 Beilstein Registry Number: 1(4)970 EC Number: 629-361-8

GRADE & PURITY ≥97%(GC)

Synonyms

A6541 | 4-bromo-but-1-yne | 4-bromobut-1-yne | AKOS015836189 | STL557188 | AMY1272 | AS-47016 | SCHEMBL932665 | 1-Butyne, 4-bromo- | 1-Bromo-3-butyne | 4-Bromo-1-butyne | FT-0690002 | BBL103378 | 4-Bromo-1-butyne, 97% | B3242 | F11435 | 4-bromobutyne | XL

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

 Product Application：

4-Bromo-1-butyne is used as a reactant in the synthesis of: Macrocycles by cobalt-mediated [2+2+2] co-cyclotrimerization.2,4,5-trisubstituted oxazoles by a gold-catalyzed formal [3+2] cycloaddition.Intramolecular 1,3-dipolar cycloaddition to synthesize 1,3,4-oxadiazoles.Lactones bearing alkynes for reductive cyclization in the preparation of azulene derivatives.Substituted α-pyrones by gold-catalyzed coupling reactions.

Specifications

Synonyms

A6541 | 4-bromo-but-1-yne | 4-bromobut-1-yne | AKOS015836189 | STL557188 | AMY1272 | AS-47016 | SCHEMBL932665 | 1-Butyne, 4-bromo- | 1-Bromo-3-butyne | 4-Bromo-1-butyne | FT-0690002 | BBL103378 | 4-Bromo-1-butyne, 97% | B3242 | F11435 | 4-bromobutyne | XL

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504765965
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765965
• Canonical Smiles: C#CCCBr
• IUPAC Name: 4-bromobut-1-yne
• InChIKey: XLYOGWXIKVUXCL-UHFFFAOYSA-N
• INCHI: 1S/C4H5Br/c1-2-3-4-5/h1H,3-4H2
• Isomeric SMILES: C#CCCBr
• WGK Germany: 3
• Molecular Weight: 132.99
• Beilstein: 1(4)970
• Reaxy-Rn: 1735631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1735631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Acetylides

• Kingdom: Organic compounds
• Superclass: Acetylides
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetylides
• Alternative Parents: Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetylide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acetylides. These are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Immiscible with water.
• Refractive Index: 1.48
• Flash Point(°F): 73.4 °F
• Flash Point(°C): 23 °C
• Boil Point(°C): 110°C
• Molecular Weight: 132.990 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 131.957 Da
• Monoisotopic Mass: 131.957 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 47.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Shaojie Chen, Hao Tang, Xiaoliang Fan, Bohan Li, Yaomin Wang, Wei Zhou, Xiaoyu Jiang, Xiaomin Dong, Yanyi Wang, Peng Zhao, Tianwen Ye, Bolin An, Yijun Zheng, Chao Zhong.  (2026)  Bio-orthogonal functionalization of bacterial cellulose combining metabolic glycoengineering and click chemistry.  Nature Communications,      [PMID:41633993] [10.1038/s41467-026-69130-8]