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2，3-Dimethyl-6-nitrophenyl isocyanate - 95%, high purity , CAS No.302912-25-0

COA

Grade & Purity:

≥95%

Cas Number: 302912-25-0
Molecular Weight: 192.17
MDL number: MFCD01863697
PubChem CID: 3372377

In stock

Item Number

D300710

Grouped product items
SKU	Size	Availability	Price	Qty
D300710-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$138.90
D300710-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$447.90

Basic Description

Synonyms	2,3-Dimethyl-6-nitrophenyl isocyanate \| 302912-25-0 \| 3-isocyanato-1,2-dimethyl-4-nitrobenzene \| 2-ISOCYANATO-3,4-DIMETHYL-1-NITROBENZENE \| Benzene, 2-isocyanato-3,4-dimethyl-1-nitro- \| SCHEMBL3842832 \| DTXSID50391894 \| 2 3-DIMETHYL-6-NITROPHENYL ISOCYANATE \| 2,3-Dimethy
Specifications & Purity	≥95%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Nitrobenzenes

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
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-isocyanato-1,2-dimethyl-4-nitrobenzene
INCHI	InChI=1S/C9H8N2O3/c1-6-3-4-8(11(13)14)9(7(6)2)10-5-12/h3-4H,1-2H3
InChIKey	GCYYCDNYQBZIKN-UHFFFAOYSA-N
Smiles	CC1=C(C(=C(C=C1)[N+](=O)[O-])N=C=O)C
Isomeric SMILES	CC1=C(C(=C(C=C1)[N+](=O)[O-])N=C=O)C
WGK Germany	3
Molecular Weight	192.17
Reaxy-Rn	38281541
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38281541&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical 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 Å²
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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