2-Bromoheptane - technical grade , CAS No.1974-04-5

CAS: 1974-04-5 Cat. No.: B476810 分子式: CH₃CH₂CH₂CH₂CH₂CHBrCH₃ 分子量: 179.1 Beilstein Registry Number: 1731556 EC番号: 217-824-3

GRADE & PURITY Technical grade

Synonyms

2-Heptyl bromide | (1-methyl)hexylbromide | 2-BROMOHEPTANE | (1-methyl) hexylbromide | NSC11768 | NSC-11768 | Heptane, 2-bromo- | 1-Methylhexyl bromide | 2-bromanylheptane | 6-bromoheptane | A813910 | DTXSID40870921 | AKOS009157870 | EINECS 217-824-3 | J-

Storage

Room temperature

概要

Description

2-Bromoheptane has been used in the preparation of:racemic alcohol, 2-methylheptanolglutathione (GSH) derivativesGSH analog that contains tetrazole isostere (Tet-sHep)

Specifications

同義語

2-Heptyl bromide | (1-methyl)hexylbromide | 2-BROMOHEPTANE | (1-methyl) hexylbromide | NSC11768 | NSC-11768 | Heptane, 2-bromo- | 1-Methylhexyl bromide | 2-bromanylheptane | 6-bromoheptane | A813910 | DTXSID40870921 | AKOS009157870 | EINECS 217-824-3 | J-

仕様と純度

technical grade

保管条件

Room temperature

等級

工業用グレード

名前と識別子

• カノニカル・スマイル: CCCCCC(C)Br
• IUPAC Name: 2-bromoheptane
• InChIKey: HLAUCEOFCOXKNF-UHFFFAOYSA-N
• INCHI: 1S/C7H15Br/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3
• 異性体SMILES: CCCCCC(C)Br
• UN番号: 1993C
• 分子量: 179.1
• Beilstein: 1731556
• Reaxy-Rn: 1731556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • 分類 Organobromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• 分類: Organobromides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organobromides
• Alternative Parents: Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organobromide - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as organobromides. These are compounds containing a chemical bond between a carbon atom and a bromine 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

化学的性質と物理的性質

• 屈折率: n20/D 1.447 (lit.)
• 引火点（°F）: 129.2 °F - closed cup
• 引火点（°C）: 54 °C - closed cup
• 沸点（°C）: 64-66℃/21mmHg (lit.)
• 分子量: 179.100 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 178.036 Da
• Monoisotopic Mass: 178.036 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 43.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1