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2-Chloro-1-ethoxy-4-nitrobenzene - 98%, high purity , CAS No.5493-71-0
Basic Description
Synonyms
2-CHLORO-1-ETHOXY-4-NITROBENZENE | 5493-71-0 | SCHEMBL6816187 | DTXSID00559189 | MFCD15143590 | AKOS015849960 | CS-0453661 | A870315
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 Chlorobenzenes Alkyl aryl ethers Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrophenyl ether - Phenol ether - Phenoxy compound - Nitroaromatic compound - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic oxygen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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
2-chloro-1-ethoxy-4-nitrobenzene
INCHI
InChI=1S/C8H8ClNO3/c1-2-13-8-4-3-6(10(11)12)5-7(8)9/h3-5H,2H2,1H3
InChIKey
VKLNEPUDOYKJDE-UHFFFAOYSA-N
Smiles
CCOC1=C(C=C(C=C1)[N+](=O)[O-])Cl
Isomeric SMILES
CCOC1=C(C=C(C=C1)[N+](=O)[O-])Cl
Molecular Weight
201.6
Reaxy-Rn
2096391
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2096391&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
201.610 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
201.019 Da
Monoisotopic Mass
201.019 Da
Topological Polar Surface Area
55.100 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
183.000
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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