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2,5-Dichlorophenyl isothiocyanate - ≥95%, high purity , CAS No.3386-42-3
Basic Description
Synonyms
2,5-Dichlorophenyl isothiocyanate | 3386-42-3 | 1,4-Dichloro-2-isothiocyanatobenzene | MFCD00041054 | 3-Aminoisobutyricacid | Benzene, 1,4-dichloro-2-isothiocyanato- | SCHEMBL1020285 | DTXSID70187493 | AKOS002680200 | 1,4-Dichloro-2-isothiocyanatobenzene # | 2,5-Dichlorophen
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Chlorobenzenes
Direct Parent
Dichlorobenzenes
Alternative Parents
Aryl chlorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
1,4-dichlorobenzene - Aryl halide - Aryl chloride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
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
1,4-dichloro-2-isothiocyanatobenzene
INCHI
InChI=1S/C7H3Cl2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
InChIKey
JHTPBGFVWWSHDL-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1Cl)N=C=S)Cl
Isomeric SMILES
C1=CC(=C(C=C1Cl)N=C=S)Cl
WGK Germany
3
Molecular Weight
204.08
Reaxy-Rn
2091989
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2091989&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.67
Flash Point(°F)
235.4°F
Flash Point(°C)
113°C
Boil Point(°C)
145-147°C/15mmHg
Molecular Weight
204.080 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
202.936 Da
Monoisotopic Mass
202.936 Da
Topological Polar Surface Area
44.500 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
179.000
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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