Basic Description

Synonyms	Q27251628 \| Chloroacetic acid butyl ester \| Acetic acid, chloro-, butyl ester \| butylchloroacetate \| N-BUTYL CHLOROACETATE [HSDB] \| J-519957 \| SCHEMBL140770 \| n-Butyl-chloroacetate \| FT-0623299 \| EINECS 209-670-0 \| butyl monochloroacetate \| n-butyl 2-chlo
Specifications & Purity	≥98%(GC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Alpha-halocarboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Alpha-halocarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Alpha-halocarboxylic acid derivatives
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	butyl 2-chloroacetate
INCHI	InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
InChIKey	YJRGMUWRPCPLNH-UHFFFAOYSA-N
Smiles	CCCCOC(=O)CCl
Isomeric SMILES	CCCCOC(=O)CCl
Molecular Weight	150.6
Beilstein	2(4)482
Reaxy-Rn	1098801
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098801&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

8 results found

Lot Number	Certificate Type	Date	Item
C2123192	Certificate of Analysis	Jan 06, 2025	B152888
C2123193	Certificate of Analysis	Jan 06, 2025	B152888
C2123194	Certificate of Analysis	Jan 06, 2025	B152888
C2124039	Certificate of Analysis	Jan 06, 2025	B152888
F2418009	Certificate of Analysis	Jul 01, 2024	B152888
L2426318	Certificate of Analysis	Jun 26, 2024	B152888
L2426319	Certificate of Analysis	Jun 26, 2024	B152888
K1814030	Certificate of Analysis	Sep 13, 2022	B152888

Chemical and Physical Properties

Refractive Index	1.43
Flash Point(°C)	80 °C
Boil Point(°C)	183 °C
Molecular Weight	150.600 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	150.045 Da
Monoisotopic Mass	150.045 Da
Topological Polar Surface Area	26.300 Å²
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

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Yupei Deng, Fahui Li, Yiyue Shen, Qianwen Jiang, Mai Ouyang, Zhenhao Fu, Huajin Du, Zeyu Chen, Guowei Wang, Linghua Zhuang. (2023) Experimental and DFT Studies on Electrochemical Performances of Ester-Containing Vinylimidazolium Ionic Liquids: Effect of the Ester Substituent and Anion. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 68 (4): (835–847).
2. Zhang Jingchun, Wang Qiqi, Chen Haoyuan, Zhang Yilin, Deng Yupei, Wang Ying, Zhao Huimin, Zhu Yu, Wang Guowei, Zhuang Linghua. (2024) Effect of ester chain length and anion on electrochemical properties of imidazolium dicyanamide ionic liquids: experimental and theoretical studies. IONICS, (1-15).

Solution Calculators

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SKU	Size	Availability	Price
B152888-5ml	5ml	2	$9.90
B152888-25ml	25ml	2	$26.90
B152888-100ml	100ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$95.90
B152888-500ml	500ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$430.90

Butyl Chloroacetate - >98.0%(GC), high purity , CAS No.590-02-3