3-Bromo-3-buten-1-ol - ≥96% , CAS No.76334-36-6

CAS: 76334-36-6 Cat. No.: B340347 Molecular Weight: 151.00 EC Number: 627-762-2

GRADE & PURITY ≥96%

Synonyms

DTXSID00336472 | STL554359 | 3-Buten-1-ol, 3-bromo- | SY198031 | 3-Bromo-3-buten-1-ol, 98% | 3BB | PD005982 | MERCURICCYANIDE | MFCD00154041 | E78165 | T4HW642ALH | AKOS005254688 | MS-20039 | UNII-T4HW642ALH | 3-BROMOBUT-3-EN-1-OL | EN300-215393 | 3-Bromo

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

3-Bromo-3-buten-1-ol is a brominated organic molecule used as a building block for α-methylene lactones and tricyclic sesquiterpenes.

Specifications

Synonyms

DTXSID00336472 | STL554359 | 3-Buten-1-ol, 3-bromo- | SY198031 | 3-Bromo-3-buten-1-ol, 98% | 3BB | PD005982 | MERCURICCYANIDE | MFCD00154041 | E78165 | T4HW642ALH | AKOS005254688 | MS-20039 | UNII-T4HW642ALH | 3-BROMOBUT-3-EN-1-OL | EN300-215393 | 3-Bromo

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C=C(CCO)Br
• IUPAC Name: 3-bromobut-3-en-1-ol
• InChIKey: RTKMFQOHBDVEBC-UHFFFAOYSA-N
• INCHI: 1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2
• Isomeric SMILES: C=C(CCO)Br
• Molecular Weight: 151.00
• Reaxy-Rn: 1737671
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737671&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Vinyl halides
      • Subclass Vinyl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Vinyl halides
• Subclass: Vinyl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinyl bromides
• Alternative Parents: Bromoalkenes Primary alcohols Organobromides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bromoalkene - Haloalkene - Vinyl bromide - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organobromide - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinyl bromides. These are vinyl halides in which a bromine atom is bonded to an sp2-hybridised carbon atom.
• 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

• Sensitivity: Light sensitive
• Refractive Index: n20/D 1.499 (lit.)
• Boil Point(°C): 64-65° C (lit.) at 9 mmHg
• Melt Point(°C): -21.54° C (Predicted)
• Molecular Weight: 151.000 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 149.968 Da
• Monoisotopic Mass: 149.968 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 51.500
• 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. Guohong Yao, Fenfang Li, Shengyi Dong.  (2023)  Solvent-free bulk soft material with low-temperature tolerance: Transparency, flexibility, stretchability, and adhesion.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2023.119164]

2. Li Gao, Huiying Zuo, Aikun Han, Yaming Sun, Xue Ma, Lijun He, Wenjie Zhao.  (2022)  Chromatographic Regulation by the Building Blocks for Triazine Polymer-Based Core–Shell Stationary Phases.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.2c00939]

3. Sisi Liu, Shibao Chen, Xiaohao Li, Yubo Yue, Jinling Li, Paul N. Williams, Zhanyun Wang, Cailin Li, Yuanyuan Yang, Guang-Guo Ying, Chang-Er Chen.  (2021)  Development and application of diffusive gradients in thin-films for in situ sampling of the bitterest chemical – denatonium benzoate in waters.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:34329009] [10.1016/j.jhazmat.2021.126393]

4. Yongjin Ma, Xi Chen, Hanshuo Wu, Yanyang Shang, Pengfei Tan, Laidi Wu, Hong Wu, Jun Pan, Xiang Xiong.  (2017)  Highly efficient adsorption/photodegradation of organic pollutants using Sn1−0.25xCuxS2 flower-like as a novel photocatalyst.  JOURNAL OF ALLOYS AND COMPOUNDS,      [PMID:] [10.1016/j.jallcom.2017.01.266]