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4-Methyl-2-nitrobenzonitrile - >98.0%(GC), high purity , CAS No.26830-95-5

COA

Grade & Purity:

≥98%(GC)

Cas Number: 26830-95-5
Molecular Weight: 162.15
EC Number: 248-019-5
MDL number: MFCD00056107
PubChem CID: 96235
PubChem SID: 488186981

In stock

Item Number

M124124

Grouped product items
SKU	Size	Availability	Price
M124124-1g	1g	3	$113.90
M124124-5g	5g	4	$437.90
M124124-25g	25g	3	$1,966.90
M124124-100g	100g	1	$7,079.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	AKOS015891265 \| 4-Methyl-2-nitrobenzonitrile \| 4-methyl-2-nitro-benzonitrile \| 4'-Bromomethyl-(1,1'-biphenyl)-2-carboxylic acid methyl ester \| QGBSLPHQCUIZKK-UHFFFAOYSA- \| AI3-16689 \| EINECS 248-019-5 \| A818626 \| J-016565 \| 2-Nitro-4-toluonitrile \| InChI=
Specifications & Purity	≥98%(GC)
Shipped In	Normal
Product Description	4-Methyl-2-nitrobenzonitrile was used in the preparation of 4-cyano-3-nitrobenzyl bromide.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzenes
Alternative Parents	Nitrotoluenes Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzene - Nitrotoluene - Benzonitrile - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Pubchem Sid	488186981
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488186981
IUPAC Name	4-methyl-2-nitrobenzonitrile
INCHI	InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3
InChIKey	QGBSLPHQCUIZKK-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)C#N)[N+](=O)[O-]
Isomeric SMILES	CC1=CC(=C(C=C1)C#N)[N+](=O)[O-]
WGK Germany	3
Molecular Weight	162.15
Reaxy-Rn	1950062
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1950062&ln=

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

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Analytical Chart:

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7 results found

Lot Number	Certificate Type	Date	Item
E1612036	Certificate of Analysis	Jan 18, 2024	M124124
G2313920	Certificate of Analysis	Jul 20, 2023	M124124
G2313921	Certificate of Analysis	Jul 20, 2023	M124124
G2313928	Certificate of Analysis	Jul 20, 2023	M124124
G2313931	Certificate of Analysis	Jul 20, 2023	M124124
G2313922	Certificate of Analysis	Jul 20, 2023	M124124
G2313923	Certificate of Analysis	Jul 20, 2023	M124124

Chemical and Physical Properties

Melt Point(°C)	96-100℃
Molecular Weight	162.150 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	162.043 Da
Monoisotopic Mass	162.043 Da
Topological Polar Surface Area	69.600 Å²
Heavy Atom Count	12
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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