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1-Nitro-3-(2,2,2-trifluoroethoxy)benzene - 98%, high purity , CAS No.87014-29-7
Basic Description
Synonyms
1-nitro-3-(2,2,2-trifluoroethoxy)benzene | 87014-29-7 | DTXSID00540916 | REFBKPHTONTLIR-UHFFFAOYSA-N | MFCD08696599 | STK351316 | AKOS000314345 | BS-25836 | CS-0206753 | A862935
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrophenyl ethers
Alternative Parents
Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Organic salt - Organooxygen compound - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - 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
Data sources
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.
Names and Identifiers
IUPAC Name
1-nitro-3-(2,2,2-trifluoroethoxy)benzene
INCHI
InChI=1S/C8H6F3NO3/c9-8(10,11)5-15-7-3-1-2-6(4-7)12(13)14/h1-4H,5H2
InChIKey
REFBKPHTONTLIR-UHFFFAOYSA-N
Smiles
C1=CC(=CC(=C1)OCC(F)(F)F)[N+](=O)[O-]
Isomeric SMILES
C1=CC(=CC(=C1)OCC(F)(F)F)[N+](=O)[O-]
Molecular Weight
221.1
Reaxy-Rn
4434653
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4434653&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
221.130 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
221.03 Da
Monoisotopic Mass
221.03 Da
Topological Polar Surface Area
55.100 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
226.000
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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