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3-Chloro-2-methylphenyl isocyanate - 98%, high purity , CAS No.40397-90-8

COA

Grade & Purity:

≥98%

Cas Number: 40397-90-8
Molecular Weight: 167.59
MDL number: MFCD00037036
PubChem CID: 2735770
PubChem SID: 488192755

In stock

Item Number

C170174

Grouped product items
SKU	Size	Availability	Price
C170174-250mg	250mg	Available within 1-2 weeks(?) Item is derived from our semi-finished stock and is processed in 1-2 weeks.	$35.90
C170174-1g	1g	Available within 1-2 weeks(?) Item is derived from our semi-finished stock and is processed in 1-2 weeks.	$103.90
C170174-5g	5g	Available within 1-2 weeks(?) Item is derived from our semi-finished stock and is processed in 1-2 weeks.	$412.90

Discover 3-Chloro-2-methylphenyl isocyanate by Aladdin Scientific in 98% for only $35.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	40397-90-8 \| 1-chloro-3-isocyanato-2-methylbenzene \| 3-Chloro-2-methylphenyl isocyanate \| 3-Chloro-2-methylphenylisocyanate \| 1-chloro-3-isocyanato-2-methyl-benzene \| Benzene, 1-chloro-3-isocyanato-2-methyl- \| SCHEMBL1021665 \| DTXSID40370931 \| NGQMCUWZGVMILT-UHFFFAOYSA-N
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.
Product Description	3-Chloro-2-methylphenyl isocyanate, also known as 1-chloro-3-isocyanato-2-methylbenzene, is an organic building block containing an isocyanate group. Its Raman spectra, infrared spectra, ab initio and density functional theory (DFT) calculations have been reported.

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	Chlorobenzenes
Alternative Parents	Toluenes Aryl chlorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Chlorobenzene - Toluene - Aryl chloride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
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

Pubchem Sid	488192755
IUPAC Name	1-chloro-3-isocyanato-2-methylbenzene
INCHI	InChI=1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
InChIKey	NGQMCUWZGVMILT-UHFFFAOYSA-N
Smiles	CC1=C(C=CC=C1Cl)N=C=O
Isomeric SMILES	CC1=C(C=CC=C1Cl)N=C=O
WGK Germany	3
Molecular Weight	167.59
Reaxy-Rn	2691111
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2691111&ln=

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

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

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
C2511254	Certificate of Analysis	Mar 05, 2025	C170174
C2511287	Certificate of Analysis	Mar 05, 2025	C170174
C2328121	Certificate of Analysis	Apr 09, 2023	C170174
C2328140	Certificate of Analysis	Apr 09, 2023	C170174
C2328141	Certificate of Analysis	Apr 09, 2023	C170174
C2328176	Certificate of Analysis	Apr 09, 2023	C170174
C2328149	Certificate of Analysis	Apr 09, 2023	C170174
C2328145	Certificate of Analysis	Apr 09, 2023	C170174

Chemical and Physical Properties

Sensitivity	Air and moisture sensitive
Flash Point(°F)	230 °F
Flash Point(°C)	110 °C
Boil Point(°C)	95°C/9mmHg
Molecular Weight	167.590 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	167.014 Da
Monoisotopic Mass	167.014 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	177.000
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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