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Nitromethane - AR, high purity , CAS No.75-52-5
Basic Description
Synonyms
NITROMETHANE | 75-52-5 | Methane, nitro- | Nitrocarbol | Nitrometan | CH3NO2 | NSC 428 | MeNO2 | CCRIS 1205 | HSDB 106 | nitro methane | nitro-methane | UNII-RU5WG8C3F4 | EINECS 200-876-6 | RU5WG8C3F4 | DTXSID2020977 | CHEBI:77701 | AI3-00111 | NSC-428 | NITROMETHANE (15N) | DTXCID40977 | NSC428 |
Specifications & Purity
AR
Shipped In
Normal
Grade
AR
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic 1,3-dipolar compounds
Class
Allyl-type 1,3-dipolar organic compounds
Subclass
Organic nitro compounds
Intermediate Tree Nodes
Not available
Direct Parent
C-nitro compounds
Alternative Parents
Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
External Descriptors
a small molecule
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
nitromethane
INCHI
InChI=1S/CH3NO2/c1-2(3)4/h1H3
InChIKey
LYGJENNIWJXYER-UHFFFAOYSA-N
Smiles
C[N+](=O)[O-]
Isomeric SMILES
C[N+](=O)[O-]
UN Number
1261
Packing Group
II
Molecular Weight
61.04
Reaxy-Rn
1698205
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1698205&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.3817
Flash Point(°C)
45℃
Boil Point(°C)
101.2°C
Melt Point(°C)
-28.55°C
Molecular Weight
61.040 g/mol
XLogP3
0.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
61.0164 Da
Monoisotopic Mass
61.0164 Da
Topological Polar Surface Area
45.800 Ų
Heavy Atom Count
4
Formal Charge
0
Complexity
27.500
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
Citations of This Product
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32 Citations
G2510126