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Methyl 4-Chloro-2-nitrobenzoate - >97.0%(GC), high purity , CAS No.42087-80-9

COA

Grade & Purity:

≥97%(GC)

Cas Number: 42087-80-9
Molecular Weight: 215.59
MDL number: MFCD00007213
PubChem CID: 39135
PubChem SID: 504753580

In stock

Item Number

M157999

Grouped product items
SKU	Size	Availability	Price
M157999-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
M157999-5g	5g	5	$30.90
M157999-25g	25g	3	$118.90
M157999-100g	100g	1	$427.90

View related series

Carboxylate (915) Non heterocyclic block (8163)

Basic Description

Synonyms	UNII-UCG337W522 \| METHYL 4-CHLORO-2-NITROBENZOATE \| 4-Chloro-2-nitrobenzoic acid methyl ester \| EINECS 255-654-1 \| 2-Nitro-4-chlorobenzoic acid methyl ester \| AC-26028 \| MFCD00007213 \| NSC 17028 \| SCHEMBL1315721 \| InChI=1/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-
Specifications & Purity	≥97%(GC)
Shipped In	Normal
Product Description	Methyl 4-chloro-2-nitrobenzoate undergoes fluorodenitration in the presence of tetramethylammonium fluoride to yield methyl 4-chloro-2- fluorobenzoate.

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	4-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Methyl esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzoate - Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - 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

Pubchem Sid	504753580
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504753580
IUPAC Name	methyl 4-chloro-2-nitrobenzoate
INCHI	InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
InChIKey	JWOSXVMUUBWGOL-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
Isomeric SMILES	COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
WGK Germany	3
Molecular Weight	215.59
Reaxy-Rn	3288062
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3288062&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.

2 results found

Lot Number	Certificate Type	Date	Item
L2207228	Certificate of Analysis	Dec 14, 2022	M157999
G1922297	Certificate of Analysis	May 10, 2022	M157999

Chemical and Physical Properties

Flash Point(°F)	235.4 °F
Flash Point(°C)	113 °C
Melt Point(°C)	44 °C
Molecular Weight	215.590 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	214.999 Da
Monoisotopic Mass	214.999 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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