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2-Phenylbutyryl chloride - 98%, high purity , CAS No.36854-57-6

COA

Grade & Purity:

≥98%

Cas Number: 36854-57-6
Molecular Weight: 182.65
Beilstein Registry Number: 9(4)1817
EC Number: 253-241-0
MDL number: MFCD00018811
PubChem CID: 98173
PubChem SID: 488187109

In stock

Item Number

P113821

Grouped product items
SKU	Size	Availability	Price
P113821-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$25.90
P113821-25g	25g	2	$115.90
P113821-100g	100g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$415.90

View related series

Acyl halide (157) Non heterocyclic block (8163)

Basic Description

Synonyms	N-Boc-4-amino-3-fluoro-benzeneboronic acid pinacol ester \| .alpha.-Phenylbutyryl chloride \| 2-phenylbutanoyl chloride \| InChI=1/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 \| MFCD20270360 \| 2-Phenylbutyryl chloride, 98% \| alpha-Ethylbenzeneacet
Specifications & Purity	≥98%
Shipped In	Normal
Product Description	The kinetic resolution of racemic 2-phenylbutyryl chloride by sterically hindered chiral secondary alcohols has been evaluated. 2-Phenylbutyryl chloride reacts with 4-methoxybenzoyl chloride catalyzed by PdBr(Ph)(PPh3)2 to yield 1-(4-methoxyphenyl)-2-phenyl-2-buten-1-one

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylpropanes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
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

Pubchem Sid	488187109
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488187109
IUPAC Name	2-phenylbutanoyl chloride
INCHI	InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey	QGXMHCMPIAYMGT-UHFFFAOYSA-N
Smiles	CCC(C1=CC=CC=C1)C(=O)Cl
Isomeric SMILES	CCC(C1=CC=CC=C1)C(=O)Cl
WGK Germany	3
UN Number	3265
Molecular Weight	182.65
Beilstein	9(4)1817
Reaxy-Rn	2045209
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045209&ln=

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

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

Analytical Chart:

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5 results found

Lot Number	Certificate Type	Date	Item
C23111202	Certificate of Analysis	Mar 20, 2023	P113821
C23111200	Certificate of Analysis	Mar 20, 2023	P113821
C23111203	Certificate of Analysis	Mar 20, 2023	P113821
C23111219	Certificate of Analysis	Mar 20, 2023	P113821
C2221013	Certificate of Analysis	Mar 31, 2022	P113821

Chemical and Physical Properties

Sensitivity	moisture sensitive
Refractive Index	1.516-1.518
Flash Point(°F)	208.4 °F
Flash Point(°C)	98℃
Boil Point(°C)	143-145°C
Molecular Weight	182.640 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	182.05 Da
Monoisotopic Mass	182.05 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	150.000
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

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