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4-Chloro-5-fluoro-2-nitrobenzoic acid - ≥95%, high purity , CAS No.129951-45-7

COA

Grade & Purity:

≥95%

Cas Number: 129951-45-7
Molecular Weight: 219.55
EC Number: 878-732-2
MDL number: MFCD28752283
PubChem CID: 11790699

In stock

Item Number

C770878

Grouped product items
SKU	Size	Availability	Price
C770878-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$34.90
C770878-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$58.90
C770878-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$162.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Room temperature
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	3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organochlorides Organooxygen compounds Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organic salts Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzoate - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Nitrobenzene - Benzoic acid - Nitroaromatic compound - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organic salt - Organochloride - Organofluoride - Organic cation - 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	4-chloro-5-fluoro-2-nitrobenzoic acid
INCHI	InChI=1S/C7H3ClFNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)
InChIKey	GGTQVIUWLUDQKR-UHFFFAOYSA-N
Smiles	C1=C(C(=CC(=C1F)Cl)[N+](=O)[O-])C(=O)O
Isomeric SMILES	C1=C(C(=CC(=C1F)Cl)[N+](=O)[O-])C(=O)O
Alternate CAS	129951-45-7
PubChem CID	11790699
Molecular Weight	219.55

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	219.550 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	218.973 Da
Monoisotopic Mass	218.973 Da
Topological Polar Surface Area	83.100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	257.000
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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