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p-Nitrotoluene Standard - 99%, high purity , CAS No.99-99-0

71 Citations

COA

Grade & Purity:

≥99%

Cas Number: 99-99-0
Molecular Weight: 137.14
Beilstein Registry Number: 1906911
EC Number: 202-808-0
MDL number: MFCD00007366
PubChem CID: 7473
PubChem SID: 488180451

In stock

Item Number

N104645

Grouped product items
SKU	Size	Availability	Price	Qty
N104645-100g	100g	4	$19.90
N104645-500g	500g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$74.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	4-NITROPHENYLMETHANE \| p-Methylnitrobenzene \| 4-Methylnitrobenzene \| CCRIS 2313 \| NCGC00259015-01 \| SCHEMBL7147554 \| Z104476692 \| p-Nitrotoluene \| BS-42204 \| EC 202-808-0 \| F0001-2342 \| NCGC00090790-02 \| 4-Nitrotoluene, purum, >=98.0% (GC) \| E88IMG14EX \|
Specifications & Purity	≥99%
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 Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - 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	a small molecule
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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488180451
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488180451
IUPAC Name	1-methyl-4-nitrobenzene
INCHI	InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKey	ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)[N+](=O)[O-]
Isomeric SMILES	CC1=CC=C(C=C1)[N+](=O)[O-]
WGK Germany	2
RTECS	XT3325000
UN Number	1664
Packing Group	II
Molecular Weight	137.14
Beilstein	1906911
Reaxy-Rn	1906911
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906911&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.

10 results found

Lot Number	Certificate Type	Date	Item
J1808105	Certificate of Analysis	Aug 08, 2022	N104645
C2405094	Certificate of Analysis	Jun 28, 2022	N104645
H2312234	Certificate of Analysis	Jun 28, 2022	N104645
G2230146	Certificate of Analysis	Jun 28, 2022	N104645
B2511095	Certificate of Analysis	Jun 28, 2022	N104645
I2423657	Certificate of Analysis	Jun 28, 2022	N104645
G2230147	Certificate of Analysis	Jun 28, 2022	N104645
B2306856	Certificate of Analysis	Jun 28, 2022	N104645
G2230144	Certificate of Analysis	Jun 28, 2022	N104645
G2230145	Certificate of Analysis	Jun 28, 2022	N104645

Chemical and Physical Properties

Solubility	Insoluble in water; Degree of Solubility in water: 0.35 g/l 20 °C; Soluble in Ether,Acetone,Chloroform,Alcohol,Benzene
Sensitivity	Moisture sensitive.
Refractive Index	1.5332
Flash Point(°C)	106℃
Boil Point(°C)	238°C
Melt Point(°C)	53-54°C
Molecular Weight	137.140 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	137.048 Da
Monoisotopic Mass	137.048 Da
Topological Polar Surface Area	45.800 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	122.000
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

Citations of This Product

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