6-Bromohexanoic acid - ≥97% , CAS No.4224-70-8

CAS: 4224-70-8 Cat. No.: B104555 Formula: C₆H₁₁BrO₂ Molecular Weight: 195.05 Beilstein Registry Number: 1749740 EC Number: 224-176-5

GRADE & PURITY ≥97%

Synonyms

F3310-0574 | 6bromohexanoic acid | 6-BROMOHEXANOIC ACID | 6-Bromo-hexanoic acid | 6-Bromohexanoic acid, 97% | 6-Bromocaproic acid | 6-bromo-caproic acid | DTXSID5063366 | Hexanoic acid, 6-bromo- | EINECS 224-176-5 | NVRVNSHHLPQGCU-UHFFFAOYSA- | Z104477716

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

F3310-0574 | 6bromohexanoic acid | 6-BROMOHEXANOIC ACID | 6-Bromo-hexanoic acid | 6-Bromohexanoic acid, 97% | 6-Bromocaproic acid | 6-bromo-caproic acid | DTXSID5063366 | Hexanoic acid, 6-bromo- | EINECS 224-176-5 | NVRVNSHHLPQGCU-UHFFFAOYSA- | Z104477716

Specifications & Purity

≥97%

Application

6-Bromohexanoic acid was used in the preparation of N-acylsulfonamides on treatment with tosyl isocyanate (189278) and alkyl ketones from alkyl iodides and metallic strontium.It was also used in the synthesis of anionic mitomycin C-dextran conjugate (MMC-

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%

Names and Identifiers

Pubchem Sid

508810180

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508810180

Canonical Smiles

C(CCC(=O)O)CCBr

IUPAC Name

6-bromohexanoic acid

InChIKey

NVRVNSHHLPQGCU-UHFFFAOYSA-N

INCHI

1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)

Isomeric SMILES

C(CCC(=O)O)CCBr

WGK Germany

3

UN Number

3261

Molecular Weight

195.05

Beilstein

1749740

Reaxy-Rn

1749740

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1749740&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Halogenated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Halogenated fatty acid - Straight chain fatty acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organobromide - Organohalogen compound - Alkyl halide - Organic oxygen compound - Alkyl bromide - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: organobromine compound

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 methanol.
• Sensitivity: heat ＆ light sensitive
• Flash Point(°C): 95℃
• Boil Point(°C): 165-170 °C/20 mmHg
• Melt Point(°C): 35°C
• Molecular Weight: 195.050 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 193.994 Da
• Monoisotopic Mass: 193.994 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 83.100
• 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