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2，4-DIMETHYLPHENYL ISOCYANATE - ≥98%, high purity , CAS No.51163-29-2

COA

Grade & Purity:

≥98%

Cas Number: 51163-29-2
Molecular Weight: 147.18
PubChem CID: 5207585

In stock

Item Number

D709511

Grouped product items
SKU	Size	Availability	Price	Qty
D709511-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$189.90
D709511-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$632.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Xylenes
Intermediate Tree Nodes	Not available
Direct Parent	m-Xylenes
Alternative Parents	Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	M-xylene - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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
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-2,4-dimethylbenzene
INCHI	InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
InChIKey	QUOBVYPFBJUOAJ-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)N=C=O)C
Isomeric SMILES	CC1=CC(=C(C=C1)N=C=O)C
PubChem CID	5207585
Molecular Weight	147.18

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	147.170 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	147.068 Da
Monoisotopic Mass	147.068 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	172.000
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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