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3,4-Dimethylphenylisocyanate - 98%, high purity , CAS No.51163-27-0

2 Citations

COA

Grade & Purity:

≥98%

Cas Number: 51163-27-0
PubChem CID: 4389663

In stock

Item Number

D589317

Grouped product items
SKU	Size	Availability	Price	Qty
D589317-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$13.90
D589317-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$40.90

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Phenyl isocyanate (1)

Basic Description

Synonyms	CHEBI:60098 \| DTXSID50402752 \| FT-0614382 \| Q27127076 \| 1-isocyanato-3,4-dimethyl-benzene \| E78163 \| MFCD00013867 \| 3,4-dimethyl phenyl isocyanate \| 3,4-dimethyl phenylisocyanate \| BBL037753 \| 3,4-Dimethylphenyl isocyanate \| STK504576 \| F1945-0009 \| AYCDB
Specifications & Purity	≥98%
Storage Temp	Store at 2-8°C,Argon charged
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 Xylenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Xylenes
Intermediate Tree Nodes	Not available
Direct Parent	o-Xylenes
Alternative Parents	Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	O-xylene - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
External Descriptors	isocyanates
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	4-isocyanato-1,2-dimethylbenzene
INCHI	InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3
InChIKey	AYCDBMRVKSXYKW-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1)N=C=O)C
Isomeric SMILES	CC1=C(C=C(C=C1)N=C=O)C
Reaxy-Rn	775149
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775149&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Solubility	Hydrolyzes in water.
Sensitivity	Moisture sensitive
Refractive Index	1.5380
Flash Point(°F)	197°F
Flash Point(°C)	92°C
Boil Point(°C)	85°/2mm
Molecular Weight	147.170 g/mol
XLogP3	4.000
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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