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2-Nitro-4-(trifluoromethyl)anisole - 98%, high purity , CAS No.394-25-2

COA

Grade & Purity:

≥98%

Cas Number: 394-25-2
Molecular Weight: 221.14
Beilstein Registry Number: 2127954
EC Number: 206-891-4
MDL number: MFCD00007099
PubChem CID: 96748
PubChem SID: 504756337

In stock

Item Number

N130142

Grouped product items
SKU	Size	Availability	Price
N130142-5g	5g	5	$26.90
N130142-25g	25g	1	$119.90
N130142-100g	100g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$430.90

View related series

Non heterocyclic fluorine-containing block (1408) Synthetic block (741)

Basic Description

Synonyms	MFCD06411306 \| UNII-95RJH7SBS7 \| 4-Trifluoromethyl-2-nitroanisole \| Anisole, 2-nitro-4-(trifluoromethyl)- \| EINECS 206-891-4 \| NSC 88325 \| 3-Nitro-4-methoxybenzotrifluoride \| 4-Methoxy-3-nitrobenzotrifluoride \| 4-methoxy-3-nitro-benzotrifluoride \| BD1063
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrophenyl ethers
Alternative Parents	Trifluoromethylbenzenes Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers 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	Nitrophenyl ether - Trifluoromethylbenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Alkyl halide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
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	504756337
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504756337
IUPAC Name	1-methoxy-2-nitro-4-(trifluoromethyl)benzene
INCHI	InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
InChIKey	MAAFHLOZHBKYTG-UHFFFAOYSA-N
Smiles	COC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
Isomeric SMILES	COC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
WGK Germany	3
Molecular Weight	221.14
Beilstein	2127954
Reaxy-Rn	2127954
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2127954&ln=

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

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

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
E1624042	Certificate of Analysis	Jan 18, 2024	N130142
J2226046	Certificate of Analysis	Oct 28, 2022	N130142

Chemical and Physical Properties

Solubility	Soluble in Toluene,Benzene
Flash Point(°F)	>110°C(230°F)
Flash Point(°C)	>110°C(230°F)
Boil Point(°C)	96-98°C/0.6mm
Melt Point(°C)	44-49°C
Molecular Weight	221.130 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	221.03 Da
Monoisotopic Mass	221.03 Da
Topological Polar Surface Area	55.100 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	238.000
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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