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4-Iodo-3-nitrotoluene - ≥98.0%, high purity , CAS No.5326-39-6

COA

Grade & Purity:

≥98%

Cas Number: 5326-39-6
Molecular Weight: 263.03
MDL number: MFCD00024196
PubChem CID: 138455
PubChem SID: 504757160

In stock

Item Number

I123598

Grouped product items
SKU	Size	Availability	Price
I123598-5g	5g	3	$92.90
I123598-25g	25g	3	$414.90
I123598-100g	100g	2	$1,492.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	AS-17798 \| A829484 \| SCHEMBL771632 \| NSC 294 \| 4-Iodo-3-nitrotoluene \| DTXSID70201380 \| MFCD00024196 \| 1-Iodo-4-methyl-2-nitrobenzene \| 1-iodo-4-methyl-2-nitro-benzene \| 3-nitro-4-iodotoluol \| 1-iodanyl-4-methyl-2-nitro-benzene \| FT-0607953 \| A7750 \| 4-Jo
Specifications & Purity	≥98%
Storage Temp	Protected from light
Shipped In	Normal
Product Description	4-Iodo-3-nitrotoluene can be prepared from 4-amino-3-nitrotoluene according to the procedure described by Carlin and Foltz.

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 Iodobenzenes Aryl iodides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Halobenzene - Iodobenzene - Toluene - Aryl halide - Aryl iodide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - 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	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	504757160
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504757160
IUPAC Name	1-iodo-4-methyl-2-nitrobenzene
INCHI	InChI=1S/C7H6INO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey	DKYCDXAZCHMPSJ-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)I)[N+](=O)[O-]
Isomeric SMILES	CC1=CC(=C(C=C1)I)[N+](=O)[O-]
WGK Germany	3
Molecular Weight	263.03
Reaxy-Rn	2442100
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2442100&ln=

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

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

Analytical Chart:

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7 results found

Lot Number	Certificate Type	Date	Item
H1527115	Certificate of Analysis	Apr 14, 2023	I123598
G2331209	Certificate of Analysis	Mar 28, 2023	I123598
G2331202	Certificate of Analysis	Mar 28, 2023	I123598
G2329312	Certificate of Analysis	Mar 28, 2023	I123598
G2331212	Certificate of Analysis	Mar 28, 2023	I123598
G2331226	Certificate of Analysis	Mar 28, 2023	I123598
G2331206	Certificate of Analysis	Mar 28, 2023	I123598

Chemical and Physical Properties

Solubility	Soluble in Methanol
Sensitivity	light sensitive
Flash Point(°F)	230 °F
Flash Point(°C)	110 °C
Melt Point(°C)	53-56°C
Molecular Weight	263.030 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	262.944 Da
Monoisotopic Mass	262.944 Da
Topological Polar Surface Area	45.800 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	157.000
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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