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3-Nitro-4-(trifluoromethoxy)benzonitrile - 95%, high purity , CAS No.1214360-38-9
Discover 3-Nitro-4-(trifluoromethoxy)benzonitrile by Aladdin Scientific in 95% for only $105.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
3-NITRO-4-(TRIFLUOROMETHOXY)BENZONITRILE | 1214360-38-9 | Benzonitrile, 3-nitro-4-(trifluoromethoxy)- | DTXSID90695308 | MFCD09745165 | 3-Nitro-4-trifluormethoxybenzonitrile | AKOS015888263 | FD10717 | BS-20928 | CS-0133284
Specifications & Purity
≥95%
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
Benzonitriles Nitroaromatic compounds Phenol ethers Phenoxy compounds Trihalomethanes Organic oxoazanium compounds Nitriles Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic salts Organic oxides Alkyl fluorides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrophenyl ether - Benzonitrile - Phenoxy compound - Nitroaromatic compound - Phenol ether - C-nitro compound - Trihalomethane - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl fluoride - Alkyl halide - Organic salt - Hydrocarbon derivative - Halomethane - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Cyanide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - 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
3-nitro-4-(trifluoromethoxy)benzonitrile
INCHI
InChI=1S/C8H3F3N2O3/c9-8(10,11)16-7-2-1-5(4-12)3-6(7)13(14)15/h1-3H
InChIKey
WFAHTXKLIWKTAQ-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1C#N)[N+](=O)[O-])OC(F)(F)F
Isomeric SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])OC(F)(F)F
PubChem CID
53404038
Molecular Weight
232.1
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
232.120 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
1
Exact Mass
232.01 Da
Monoisotopic Mass
232.01 Da
Topological Polar Surface Area
78.800 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
317.000
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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