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3-Chloro-1-(2-thienyl)-1-propanone - 95%, high purity , CAS No.40570-64-7
Basic Description
Synonyms
3-chloro-1-thiophen-2-ylpropan-1-one | EN300-1238580 | SCHEMBL960143 | AB24965 | DTXSID40428805 | MSLOAFIOTOHDIE-UHFFFAOYSA-N | 3-Chloro-1-(2-thienyl)-1-propanone | D76604 | AKOS006228118 | 3-Chloro-1-(thiophen-2-yl)propan-1-one | AMY31394 | AC-264 | 1-(2
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones
Direct Parent
Aryl alkyl ketones
Alternative Parents
Thiophenes Heteroaromatic compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aryl alkyl ketone - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
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.
Names and Identifiers
Pubchem Sid
504764767
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504764767
IUPAC Name
3-chloro-1-thiophen-2-ylpropan-1-one
INCHI
InChI=1S/C7H7ClOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKey
MSLOAFIOTOHDIE-UHFFFAOYSA-N
Smiles
C1=CSC(=C1)C(=O)CCCl
Isomeric SMILES
C1=CSC(=C1)C(=O)CCCl
Molecular Weight
174.65
Reaxy-Rn
1306552
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1306552&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
n20D1.55 (Predicted)
Boil Point(°C)
~294.1° C at 760 mmHg (Predicted)
Melt Point(°C)
62.08° C (Predicted)
Molecular Weight
174.650 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
173.991 Da
Monoisotopic Mass
173.991 Da
Topological Polar Surface Area
45.300 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
127.000
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
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K2421023