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2-(2-Bromophenyl)ethanethioamide - 95%, high purity , CAS No.103317-32-4
Basic Description
Synonyms
2-(2-bromophenyl)ethanethioamide | 2-(2-Bromophenyl)thioacetamide | 103317-32-4 | 2-Bromobenzeneethanethioamide | SCHEMBL5060693 | RITRBTUNNIPGOB-UHFFFAOYSA-N | 2-(2-bromo-phenyl)-thioacetamide | DTXSID001308241 | MFCD09816252 | AKOS000159793 | AS-5408 | CS-0440041 | EN300-12639
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Bromobenzenes
Alternative Parents
Aryl bromides Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Bromobenzene - Aryl halide - Aryl bromide - Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
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-(2-bromophenyl)ethanethioamide
INCHI
InChI=1S/C8H8BrNS/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey
RITRBTUNNIPGOB-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)CC(=S)N)Br
Isomeric SMILES
C1=CC=C(C(=C1)CC(=S)N)Br
Molecular Weight
230.1
Reaxy-Rn
19034226
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19034226&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
230.130 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
228.956 Da
Monoisotopic Mass
228.956 Da
Topological Polar Surface Area
58.100 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
149.000
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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