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3,5-Dinitrobenzotrifluoride - 99%, high purity , CAS No.401-99-0

COA

Grade & Purity:

≥99%

Cas Number: 401-99-0
Molecular Weight: 236.1
Beilstein Registry Number: 2058079
EC Number: 206-935-2
MDL number: MFCD00007233
PubChem CID: 123060
PubChem SID: 488187704

In stock

Item Number

D102114

Grouped product items
SKU	Size	Availability	Price
D102114-5g	5g	3	$25.90
D102114-25g	25g	3	$51.90
D102114-100g	100g	5	$184.90
D102114-500g	500g	2	$831.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	AI3-28908 \| 1,3-Dinitro-5-trifluoromethyl-benzene \| AKOS001022943 \| MFCD00007233 \| 3,5-Dinitrobenzotrifluoride, 99% \| 3,5-Dinitro-alpha,alpha,alpha-trifluorotoluene \| EINECS 206-935-2 \| EN300-16857 \| PS-10451 \| alpha,alpha,alpha-Trifluoro-3,5-dinitrotolue
Specifications & Purity	≥99%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Trifluoromethylbenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Trifluoromethylbenzenes
Alternative Parents	Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl halide - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488187704
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488187704
IUPAC Name	1,3-dinitro-5-(trifluoromethyl)benzene
INCHI	InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
InChIKey	QZADIXWDDVQVKM-UHFFFAOYSA-N
Smiles	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
Isomeric SMILES	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
WGK Germany	3
Molecular Weight	236.1
Beilstein	2058079
Reaxy-Rn	2058079
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2058079&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.

10 results found

Lot Number	Certificate Type	Date	Item
K1618001	Certificate of Analysis	Jul 16, 2024	D102114
K1229040	Certificate of Analysis	Jul 03, 2024	D102114
H2408469	Certificate of Analysis	Jun 25, 2024	D102114
G2304617	Certificate of Analysis	Jun 09, 2023	D102114
G2304636	Certificate of Analysis	Jun 09, 2023	D102114
G2304615	Certificate of Analysis	Jun 09, 2023	D102114
G2304618	Certificate of Analysis	Jun 09, 2023	D102114
G2304619	Certificate of Analysis	Jun 09, 2023	D102114
G2304627	Certificate of Analysis	Jun 09, 2023	D102114
G2304630	Certificate of Analysis	Jun 09, 2023	D102114

Chemical and Physical Properties

Flash Point(°F)	230 °F
Flash Point(°C)	>110°
Boil Point(°C)	129 °C/9 mmHg
Melt Point(°C)	47-51°C
Molecular Weight	236.100 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	236.004 Da
Monoisotopic Mass	236.004 Da
Topological Polar Surface Area	91.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	273.000
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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