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4-Chloro-alpha-methylbenzylisocyanide - ≥95%, high purity , CAS No.131025-44-0

COA

Grade & Purity:

≥95%

Cas Number: 131025-44-0
Molecular Weight: 165.62
MDL number: MFCD04117517
PubChem CID: 2757391

In stock

Item Number

C299832

Grouped product items
SKU	Size	Availability	Price	Qty
C299832-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,453.90

Basic Description

Synonyms	1-(4-chlorophenyl)ethyl isocyanide \| 131025-44-0 \| 1-chloro-4-(1-isocyanoethyl)benzene \| SCHEMBL3901288 \| DTXSID30373875 \| 1-(4-chlorophenyl)ethylisocyanide \| BBL021250 \| MFCD04117517 \| STK893956 \| AKOS005144082 \| EN300-1985839
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	Chlorobenzenes
Alternative Parents	Aryl chlorides Organic isocyanides Organopnictogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Chlorobenzene - Aryl halide - Aryl chloride - Organic isocyanide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen 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

IUPAC Name	1-chloro-4-(1-isocyanoethyl)benzene
INCHI	InChI=1S/C9H8ClN/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7H,1H3
InChIKey	PTCRILROABBUQB-UHFFFAOYSA-N
Smiles	CC(C1=CC=C(C=C1)Cl)[N+]#[C-]
Isomeric SMILES	CC(C1=CC=C(C=C1)Cl)[N+]#[C-]
Molecular Weight	165.62
Reaxy-Rn	33750318
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33750318&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	165.620 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	165.035 Da
Monoisotopic Mass	165.035 Da
Topological Polar Surface Area	4.400 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	162.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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