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Methyl 2-iodo-5-nitrobenzoate - 98%, high purity , CAS No.112239-00-6

COA

Grade & Purity:

≥98%

Cas Number: 112239-00-6
Molecular Weight: 307
PubChem CID: 11415548

In stock

Item Number

M179451

Grouped product items
SKU	Size	Availability	Price	Qty
M179451-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$254.90

Basic Description

Synonyms	METHYL 2-IODO-5-NITROBENZOATE \| 112239-00-6 \| MFCD12172544 \| Methyl2-iodo-5-nitrobenzoate \| Methyl 2-iodo-5-nitro-benzoate \| SCHEMBL5713274 \| DTXSID30465224 \| INEMMZILZDRYJK-UHFFFAOYSA-N \| AKOS009471095 \| AS-44472 \| SY239833 \| CS-0131324 \| A894627
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzoic acids and derivatives
Alternative Parents	2-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Iodobenzenes Aryl iodides Vinylogous halides Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organoiodides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzoate - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organoiodide - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
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	methyl 2-iodo-5-nitrobenzoate
INCHI	InChI=1S/C8H6INO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
InChIKey	INEMMZILZDRYJK-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])I
Isomeric SMILES	COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])I
Molecular Weight	307
Reaxy-Rn	3284881
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3284881&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	307.040 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	306.934 Da
Monoisotopic Mass	306.934 Da
Topological Polar Surface Area	72.100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	240.000
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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