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4,5-Dimethyl-2-Nitrophenyl Isocyanate - ≧95%, high purity , CAS No.102561-40-0
Basic Description
Synonyms
4,5-Dimethyl-2-nitrophenyl isocyanate | 102561-40-0 | 1-isocyanato-4,5-dimethyl-2-nitrobenzene | SCHEMBL3843398 | DTXSID00399062 | FT-0617201
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzenes
Alternative Parents
Nitrotoluenes o-Xylenes Nitroaromatic compounds Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrobenzene - Nitrotoluene - Nitroaromatic compound - O-xylene - Xylene - Isocyanate - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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
1-isocyanato-4,5-dimethyl-2-nitrobenzene
INCHI
InChI=1S/C9H8N2O3/c1-6-3-8(10-5-12)9(11(13)14)4-7(6)2/h3-4H,1-2H3
InChIKey
JWDCMBHOPBMPPZ-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C=C1C)[N+](=O)[O-])N=C=O
Isomeric SMILES
CC1=CC(=C(C=C1C)[N+](=O)[O-])N=C=O
Molecular Weight
192.17
Reaxy-Rn
3275223
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3275223&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
192.170 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
192.053 Da
Monoisotopic Mass
192.053 Da
Topological Polar Surface Area
75.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
268.000
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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