8-Bromooctanoic Acid - ≥97% , CAS No.17696-11-6

CAS: 17696-11-6 Cat. No.: B135312 Molecular Weight: 223.11 Beilstein Registry Number: 2(2)303 EC Number: 605-788-5

GRADE & PURITY ≥97%

Synonyms

SCHEMBL329076 | J-200082 | 8-bromo octanoic acid | MFCD00004430 | B1675 | AC-16341 | BR1099 | AMY31536 | BP-31087 | 8-Bromooctanoic acid, 97% | FT-0637589 | 8-Bromooctanoic acid | 8-bromo-octanoic acid | 8-Bromooctanoicacid | AS-12133 | DTXSID40338314 | O

Storage

Room temperature

Shipped In

Normal

Application

228,229

Overview

Application：

8-Bromooctanoic acid is used in the synthesis of 8-(N-Methyl-4,4'-bipyridinyl)- octanoic acid. 8-Mercaptooctanoic acid was prepared from 8-bromooctanoic acid.

Specifications

Synonyms

SCHEMBL329076 | J-200082 | 8-bromo octanoic acid | MFCD00004430 | B1675 | AC-16341 | BR1099 | AMY31536 | BP-31087 | 8-Bromooctanoic acid, 97% | FT-0637589 | 8-Bromooctanoic acid | 8-bromo-octanoic acid | 8-Bromooctanoicacid | AS-12133 | DTXSID40338314 | O

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190245
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190245
• Canonical Smiles: C(CCCC(=O)O)CCCBr
• IUPAC Name: 8-bromooctanoic acid
• InChIKey: BKJFDZSBZWHRNH-UHFFFAOYSA-N
• INCHI: 1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
• Isomeric SMILES: C(CCCC(=O)O)CCCBr
• WGK Germany: 3
• UN Number: 3261
• Packing Group: III
• Molecular Weight: 223.11
• Beilstein: 2(2)303
• Reaxy-Rn: 1756103
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756103&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: 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: Chloroform (Slightly), Methanol (Slightly)；Slightly soluble in water.
• Boil Point(°C): 147-150 °C/2 mmHg (lit.)
• Melt Point(°C): 35-37 °C (lit.)
• Molecular Weight: 223.110 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 222.026 Da
• Monoisotopic Mass: 222.026 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 104.000
• 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

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2. Bingying Xu, Haibo Zhou, Qingsong Mei, Wei Tang, Yilun Sun, Mengping Gao, Cuilan Zhang, Shengsong Deng, Yong Zhang.  (2018)  Real-Time Visualization of Cysteine Metabolism in Living Cells with Ratiometric Fluorescence Probes.  ANALYTICAL CHEMISTRY,      [PMID:29363304] [10.1021/acs.analchem.7b04493]

3. Li Cui, Ren Gao, Qiaowei Zhang, Kun Jiang, Hongyan He, Wei-Lu Ding, Fangqin Cheng.  (2024)  Benzo-15-Crown-5 Functionalized Ionic Liquids with Enhanced Stability for Effective Separation of Lithium Isotopes: The Effect of Alkyl Chain Length.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.3c05171]

4. Zhongwen Su, Yonggang Peng, Ying Yu, Yujing Zhong, Junyue Zeng, Yikai Chen, Sekar Vijayakumar, Yangfan Mao, Lin Wang, Meihua Xin, Mingchun Li.  (2025)  Regulatory effects of different spacer alkyl chains on the in vitro antioxidant and antibacterial activities of chitosan quaternary ammonium/phosphonium salt derivatives.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40089231] [10.1016/j.ijbiomac.2025.142098]

5. Wenjun Chen, Rui Zhang, Xiaobo Hu, Jingsheng Ma, Duna Su, Chuanli Wu, Yanqiao Xu, Xiuxun Han.  (2025)  Synergistic Surface Modification of Bromocarboxylic Acid-Oleylamine Dual Ligands for Highly Stable and Luminescent CsPbBr3 Perovskite Nanocrystals.  MOLECULES,  31  (1): (127).  [PMID:41515421] [10.3390/molecules31010127]