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2-Phenyl-1,3-Thiazole-4-Carbonyl Chloride - 95%, high purity , CAS No.36094-04-9
Basic Description
Synonyms
2-phenyl-1,3-thiazole-4-carbonyl chloride | 36094-04-9 | 2-phenylthiazole-4-carbonyl chloride | 4-Thiazolecarbonylchloride, 2-phenyl- | 2-phenyl-thiazole-4-carbonyl chloride | 2-PHENYL-1,3-THIAZOLE-4-CARBONYLCHLORIDE | SCHEMBL168291 | DTXSID70380109 | ZZFOIDMEHXGBKS-UHFF
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Thiazoles
Intermediate Tree Nodes
Not available
Direct Parent
Thiazolecarboxylic acids and derivatives
Alternative Parents
2,4-disubstituted thiazoles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Acyl chlorides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Acyl chloride - Acyl halide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
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
IUPAC Name
2-phenyl-1,3-thiazole-4-carbonyl chloride
INCHI
InChI=1S/C10H6ClNOS/c11-9(13)8-6-14-10(12-8)7-4-2-1-3-5-7/h1-6H
InChIKey
ZZFOIDMEHXGBKS-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C2=NC(=CS2)C(=O)Cl
Isomeric SMILES
C1=CC=C(C=C1)C2=NC(=CS2)C(=O)Cl
Molecular Weight
223.68
Reaxy-Rn
147630
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=147630&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
223.680 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
222.986 Da
Monoisotopic Mass
222.986 Da
Topological Polar Surface Area
58.200 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
218.000
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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