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3-Bromo-2，4，6-trimethylphenyl isocyanate - ≥95%, high purity , CAS No.480439-19-8

COA

Grade & Purity:

≥95%

Cas Number: 480439-19-8
Molecular Weight: 240.1
MDL number: MFCD03790004
PubChem CID: 4459710

In stock

Item Number

B300286

Grouped product items
SKU	Size	Availability	Price
B300286-250mg	250mg	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$69.90
B300286-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$196.90
B300286-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$718.90

Basic Description

Synonyms	3-Bromo-2,4,6-trimethylphenyl isocyanate \| 480439-19-8 \| 2-bromo-4-isocyanato-1,3,5-trimethylbenzene \| SCHEMBL3837709 \| DTXSID90403501 \| 3-Bromo-2,4,6-trimethylphenyl isocyanat \| 3-Bromo-2,4,6-trimethylphenyl isocyanate, 96%
Specifications & Purity	≥95%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Bromobenzenes
Alternative Parents	Aryl bromides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Bromobenzene - Aryl bromide - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
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-bromo-4-isocyanato-1,3,5-trimethylbenzene
INCHI	InChI=1S/C10H10BrNO/c1-6-4-7(2)10(12-5-13)8(3)9(6)11/h4H,1-3H3
InChIKey	PXIWEPBSGPAODI-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C(=C1N=C=O)C)Br)C
Isomeric SMILES	CC1=CC(=C(C(=C1N=C=O)C)Br)C
WGK Germany	3
Molecular Weight	240.1
Reaxy-Rn	38281533
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38281533&ln=

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

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Analytical Chart:

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Lot Number	Certificate Type	Date	Item
J2119251	Certificate of Analysis	Aug 09, 2024	B300286

Chemical and Physical Properties

Molecular Weight	240.100 g/mol
XLogP3	4.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	238.995 Da
Monoisotopic Mass	238.995 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	225.000
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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