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2-Methoxy-5-Methylphenyl Isocyanate - ≥98%, high purity , CAS No.59741-04-7

COA

Grade & Purity:

≥98%

Cas Number: 59741-04-7
Molecular Weight: 163.17
PubChem CID: 4141520

In stock

Item Number

M709049

Grouped product items
SKU	Size	Availability	Price	Qty
M709049-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$196.90
M709049-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$939.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Aniline and substituted anilines
Intermediate Tree Nodes	Not available
Direct Parent	Methoxyanilines
Alternative Parents	Phenoxy compounds Methoxybenzenes Anisoles Toluenes Alkyl aryl ethers Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy 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	2-isocyanato-1-methoxy-4-methylbenzene
INCHI	InChI=1S/C9H9NO2/c1-7-3-4-9(12-2)8(5-7)10-6-11/h3-5H,1-2H3
InChIKey	IDOHLSFNBKNRRJ-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)OC)N=C=O
Isomeric SMILES	CC1=CC(=C(C=C1)OC)N=C=O
WGK Germany	3
PubChem CID	4141520
Molecular Weight	163.17

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

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

Analytical Chart:

Chemical and Physical Properties

Flash Point(°F)	235.4 °F
Flash Point(°C)	113 °C
Molecular Weight	163.170 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	163.063 Da
Monoisotopic Mass	163.063 Da
Topological Polar Surface Area	38.700 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	187.000
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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