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4-Methyl-3-nitrobenzonitrile - 98%, high purity , CAS No.939-79-7

COA

Grade & Purity:

≥98%

Cas Number: 939-79-7
Molecular Weight: 162.15
Beilstein Registry Number: 9(2)334
MDL number: MFCD00031482
PubChem CID: 589333
PubChem SID: 488190503

In stock

Item Number

M113670

Grouped product items
SKU	Size	Availability	Price
M113670-5g	5g	9	$64.90
M113670-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$116.90
M113670-25g	25g	5	$200.90
M113670-100g	100g	3	$721.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	J-512965 \| AC-4101 \| 3-nitro-4-methylbenzonitrile \| 3-Nitro-4-methylbenzonitril \| 4-methyl-3-nitro benzonitrile \| 4-Methyl-3-nitrobenzonitrile \| 4-Methyl-3-nitro-benzonitrile \| SY017139 \| 3-Nitro-p-tolunitrile \| FT-0601289 \| M1946 \| AB-337/25021030 \| InCh
Specifications & Purity	≥98%
Shipped In	Normal

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	488190503
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488190503
IUPAC Name	4-methyl-3-nitrobenzonitrile
INCHI	InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3
InChIKey	KOFBNBCOGKLUOM-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
Isomeric SMILES	CC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
WGK Germany	3
UN Number	3276
Molecular Weight	162.15
Beilstein	9(2)334
Reaxy-Rn	2047311
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047311&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot Number	Certificate Type	Date	Item
L1411039	Certificate of Analysis	Sep 21, 2022	M113670
D1816148	Certificate of Analysis	Feb 22, 2022	M113670
D1816147	Certificate of Analysis	Feb 22, 2022	M113670
D2319396	Certificate of Analysis	Feb 10, 2022	M113670
C2209084	Certificate of Analysis	Feb 10, 2022	M113670
C2209044	Certificate of Analysis	Feb 10, 2022	M113670

Chemical and Physical Properties

Boil Point(°C)	171°C/12mmHg
Melt Point(°C)	102-106°C
Molecular Weight	162.150 g/mol
XLogP3	2.100
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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