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N-Methyl-1-(4-nitrophenyl)methanaminehydrochloride - ≥97%, high purity , CAS No.6315-57-7
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzenes
Alternative Parents
Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrobenzene - Benzylamine - Nitroaromatic compound - Phenylmethylamine - Aralkylamine - C-nitro compound - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
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
N-methyl-1-(4-nitrophenyl)methanamine;hydrochloride
INCHI
InChI=1S/C8H10N2O2.ClH/c1-9-6-7-2-4-8(5-3-7)10(11)12;/h2-5,9H,6H2,1H3;1H
InChIKey
LADGAFKIYVCZGN-UHFFFAOYSA-N
Smiles
CNCC1=CC=C(C=C1)[N+](=O)[O-].Cl
Isomeric SMILES
CNCC1=CC=C(C=C1)[N+](=O)[O-].Cl
Alternate CAS
6315-57-7,19499-60-6
Reaxy-Rn
3915436
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3915436&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
202.640 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
202.051 Da
Monoisotopic Mass
202.051 Da
Topological Polar Surface Area
57.900 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
148.000
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
2
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