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2-Chloro-4-thiocyanatoaniline - 97%, high purity , CAS No.3226-47-9
Discover 2-Chloro-4-thiocyanatoaniline by Aladdin Scientific in 97% for only $2,088.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
2-CHLORO-4-THIOCYANATOANILINE | 3226-47-9 | 4-Amino-3-chlorophenyl thiocyanate | (4-amino-3-chlorophenyl) thiocyanate | 2-chloro-4-thiocyanato-aniline | [(4-amino-3-chlorophenyl)sulfanyl]formonitrile | Thiocyanic acid,4-amino-3-chlorophenyl ester | SCHEMBL7979164 | DTXSI
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Aryl thioethers
Alternative Parents
Aniline and substituted anilines Chlorobenzenes Aryl chlorides Thiocyanates Sulfenyl compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aryl thioether - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiocyanate - Sulfenyl compound - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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-amino-3-chlorophenyl) thiocyanate
INCHI
InChI=1S/C7H5ClN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2
InChIKey
TZBOJMWJGHBCEV-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1SC#N)Cl)N
Isomeric SMILES
C1=CC(=C(C=C1SC#N)Cl)N
Molecular Weight
184.6
Reaxy-Rn
2804470
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2804470&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
184.650 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
183.986 Da
Monoisotopic Mass
183.986 Da
Topological Polar Surface Area
75.100 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
177.000
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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