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2-Chloro-4,6-dimethylphenyl isocyanate - 95%, high purity , CAS No.124421-12-1
Basic Description
Synonyms
2-Chloro-4,6-dimethylphenyl isocyanate | 124421-12-1 | 1-chloro-2-isocyanato-3,5-dimethylbenzene | Benzene, 1-chloro-2-isocyanato-3,5-dimethyl- | 2-CHLORO-4 6-DIMETHYLPHENYL ISOCYANATE | SCHEMBL3839590 | DTXSID30402639 | GRPKAFNBYGDGCX-UHFFFAOYSA-N | AS-80087 | 2-Chloro-4,
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Xylenes
Intermediate Tree Nodes
Not available
Direct Parent
m-Xylenes
Alternative Parents
Chlorobenzenes Aryl chlorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
M-xylene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
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
Pubchem Sid
504762993
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504762993
IUPAC Name
1-chloro-2-isocyanato-3,5-dimethylbenzene
INCHI
InChI=1S/C9H8ClNO/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
InChIKey
GRPKAFNBYGDGCX-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C(=C1)Cl)N=C=O)C
Isomeric SMILES
CC1=CC(=C(C(=C1)Cl)N=C=O)C
WGK Germany
3
Molecular Weight
181.62
Reaxy-Rn
3540476
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3540476&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive
Melt Point(°C)
23-27 °C
Molecular Weight
181.620 g/mol
XLogP3
4.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
181.029 Da
Monoisotopic Mass
181.029 Da
Topological Polar Surface Area
29.400 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
201.000
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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L2002053