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6-NITRO-O-ANISONITRILE , CAS No.38469-85-1
Basic Description
Synonyms
2-Methoxy-6-nitrobenzonitrile | 38469-85-1 | 6-Methoxy-2-nitrobenzonitrile | BENZONITRILE, 2-METHOXY-6-NITRO- | 2-methoxy-6-nitro-benzonitrile | 5XEV79VYJ3 | NSC-27010 | EINECS 253-961-5 | NSC 27010 | BRN 2213299 | NSC27010 | UNII-5XEV79VYJ3 | 2-Methoxy-6-nitrobenzonitril | 4-10-0
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
Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzonitriles Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen 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-methoxy-6-nitrobenzonitrile
INCHI
InChI=1S/C8H6N2O3/c1-13-8-4-2-3-7(10(11)12)6(8)5-9/h2-4H,1H3
InChIKey
ZHJPRHIYTNVTLI-UHFFFAOYSA-N
Smiles
COC1=CC=CC(=C1C#N)[N+](=O)[O-]
Isomeric SMILES
COC1=CC=CC(=C1C#N)[N+](=O)[O-]
Molecular Weight
178.149
Reaxy-Rn
2213299
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213299&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
178.140 g/mol
XLogP3
0.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
178.038 Da
Monoisotopic Mass
178.038 Da
Topological Polar Surface Area
78.800 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
240.000
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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