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4-Methyl-2-nitrophenyl isocyanate - ≥95%, high purity , CAS No.57910-98-2

COA

Grade & Purity:

≥95%

Cas Number: 57910-98-2
Molecular Weight: 178.14
MDL number: MFCD00014705
PubChem CID: 555695

In stock

Item Number

B301320

Grouped product items
SKU	Size	Availability	Price
B301320-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$19.90
B301320-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$63.90
B301320-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$265.90

Discover 4-Methyl-2-nitrophenyl isocyanate by Aladdin Scientific in ≥95% for only $19.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	RTXDHIPQKZLDJD-UHFFFAOYSA-N \| STK504595 \| GEO-01889 \| 1-Isocyanato-4-methyl-2-nitrobenzene \| DTXSID30339370 \| PS-10363 \| SCHEMBL3839311 \| 4-Methyl-2-nitrophenyl isocyanate \| C13356 \| 1-Isocyanato-4-methyl-2-nitrobenzene # \| FT-0619012 \| 2-Nitro-para-tolyl
Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

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 Nitroaromatic compounds Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - 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 - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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	1-isocyanato-4-methyl-2-nitrobenzene
INCHI	InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3
InChIKey	RTXDHIPQKZLDJD-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)N=C=O)[N+](=O)[O-]
Isomeric SMILES	CC1=CC(=C(C=C1)N=C=O)[N+](=O)[O-]
Molecular Weight	178.14
Reaxy-Rn	3267117
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3267117&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Flash Point(°C)	>110°C
Molecular Weight	178.140 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	178.038 Da
Monoisotopic Mass	178.038 Da
Topological Polar Surface Area	75.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	242.000
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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