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[4-Bromo-2-(trifluoromethyl)phenyl]thiourea - 97%, high purity , CAS No.208186-71-4
Basic Description
Synonyms
4-Bromo-2-(trifluoromethyl)phenylthiourea | AKOS005150925 | DTXSID10382521 | [4-Bromo-2-(trifluoromethyl)phenyl]thiourea | A814943 | J-013649 | [4-Bromo-2-(trifluoromethyl)phenyl]thiourea, 97% | Thiourea, N-[4-bromo-2-(trifluoromethyl)phenyl]- | 1-(4-Brom
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
N-phenylthioureas
Intermediate Tree Nodes
Not available
Direct Parent
N-phenylthioureas
Alternative Parents
Trifluoromethylbenzenes Bromobenzenes Aryl bromides Thioureas Organopnictogen compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - N-phenylthiourea - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Thiourea - Organofluoride - Organobromide - Organohalogen compound - Organosulfur compound - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Organonitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea 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
IUPAC Name
[4-bromo-2-(trifluoromethyl)phenyl]thiourea
INCHI
InChI=1S/C8H6BrF3N2S/c9-4-1-2-6(14-7(13)15)5(3-4)8(10,11)12/h1-3H,(H3,13,14,15)
InChIKey
HXTGSKARZANHPM-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1Br)C(F)(F)F)NC(=S)N
Isomeric SMILES
C1=CC(=C(C=C1Br)C(F)(F)F)NC(=S)N
Molecular Weight
299.11
Reaxy-Rn
30885410
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30885410&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
299.110 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
297.939 Da
Monoisotopic Mass
297.939 Da
Topological Polar Surface Area
70.100 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
247.000
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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