1-Bromo-2,2-dimethylpropane - ≥98% , CAS No.630-17-1

CAS: 630-17-1 Cat. No.: B472553 Formula: C₅H₁₁Br Molecular Weight: 151.05 EC Number: 211-132-5

GRADE & PURITY ≥98%

Synonyms

1-Bromo-2,2-dimethylpropane, 98% | AKOS005207080 | CCRIS 4895 | (CH3)3CCH2Br | D78161 | F0001-1708 | Neopentylbromde | 1-Bromo-2,2-dimethylpropane | 1-bromo-2,2-dimethyl-propane | A834154 | NEOPENTYL BROMIDE | neo-pentyl bromide | FT-0655347 | AB91626 | B

Storage

Room temperature

Overview

Application：

Neopentyl bromide is used in synthesis of S-alkylated cysteine derivatives with branched alkyl chains. It can be used in agrochemical, pharmaceutical and dyestuff field .

Specifications

Synonyms

1-Bromo-2,2-dimethylpropane, 98% | AKOS005207080 | CCRIS 4895 | (CH3)3CCH2Br | D78161 | F0001-1708 | Neopentylbromde | 1-Bromo-2,2-dimethylpropane | 1-bromo-2,2-dimethyl-propane | A834154 | NEOPENTYL BROMIDE | neo-pentyl bromide | FT-0655347 | AB91626 | B

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Pubchem Sid

488181666

Canonical Smiles

CC(C)(C)CBr

IUPAC Name

1-bromo-2,2-dimethylpropane

InChIKey

CQWYAXCOVZKLHY-UHFFFAOYSA-N

INCHI

1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3

Isomeric SMILES

CC(C)(C)CBr

Molecular Weight

151.05

Reaxy-Rn

1730989

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730989&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organobromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in ethanol, ether, aetone and benzene
• Refractive Index: 1.436
• Flash Point(°C): 7℃
• Boil Point(°C): 105-106 °C/767 mmHg
• Molecular Weight: 151.040 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 150.004 Da
• Monoisotopic Mass: 150.004 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 33.700
• 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