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3-Methyl-4-nitrobenzonitrile - 97%, high purity , CAS No.96784-54-2

COA

Grade & Purity:

≥97%

Cas Number: 96784-54-2
Molecular Weight: 162.15
PubChem CID: 2801434

In stock

Item Number

M196121

Grouped product items
SKU	Size	Availability	Price
M196121-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
M196121-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$22.90
M196121-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$86.90
M196121-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$310.90

Discover 3-Methyl-4-nitrobenzonitrile by Aladdin Scientific in 97% for only $9.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	3-Methyl-4-nitrobenzonitrile \| 96784-54-2 \| Benzonitrile, 3-methyl-4-nitro- \| 4-Nitro-m-tolunitrile \| MFCD00017615 \| 4-Cyano-2-methylnitrobenzene \| 3-Methyl-4-nitro-benzonitrile \| SCHEMBL1026558 \| IHVNKSXTJZNBQA-UHFFFAOYSA- \| DTXSID70384248 \| TD1024 \| AKOS006229595 \| AC-26101 \| DS
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal
Product Description	application： 3-Methyl-4-nitrobenzonitrile is used to produce 4-amino-3-methyl-benzonitrile.

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

IUPAC Name	3-methyl-4-nitrobenzonitrile
INCHI	InChI=1S/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3
InChIKey	IHVNKSXTJZNBQA-UHFFFAOYSA-N
Smiles	CC1=C(C=CC(=C1)C#N)[N+](=O)[O-]
Isomeric SMILES	CC1=C(C=CC(=C1)C#N)[N+](=O)[O-]
Molecular Weight	162.15
Reaxy-Rn	2443778
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2443778&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Solubility	Insoluble in water
Melt Point(°C)	78-84℃
Molecular Weight	162.150 g/mol
XLogP3	2.600
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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