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2-Nitro-5-(trifluoromethyl)benzoicacid - ≥98%, high purity , CAS No.1214373-54-2

COA

Grade & Purity:

≥98%

Cas Number: 1214373-54-2
Molecular Weight: 235.12
PubChem CID: 71650910

In stock

Item Number

N734989

Grouped product items
SKU	Size	Availability	Price
N734989-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$183.90
N734989-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$308.90
N734989-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$619.90
N734989-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,348.90

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	Trifluoromethylbenzenes Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Alkyl fluorides Organic oxides Organic salts Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzoate - Trifluoromethylbenzene - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - 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 - Alkyl fluoride - Alkyl halide - Organofluoride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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	2-nitro-5-(trifluoromethyl)benzoic acid
INCHI	InChI=1S/C8H4F3NO4/c9-8(10,11)4-1-2-6(12(15)16)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey	POSKCQXWHNDYKW-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1C(F)(F)F)C(=O)O)[N+](=O)[O-]
Isomeric SMILES	C1=CC(=C(C=C1C(F)(F)F)C(=O)O)[N+](=O)[O-]
PubChem CID	71650910
Molecular Weight	235.12

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	235.120 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	235.009 Da
Monoisotopic Mass	235.009 Da
Topological Polar Surface Area	83.100 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	299.000
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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