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2-(4-Methoxybenzyl)malononitrile , CAS No.5553-92-4
Discover 2-(4-Methoxybenzyl)malononitrile by Aladdin Scientific in for only $920.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
2-(4-methoxybenzyl)malononitrile | 5553-92-4 | 2-[(4-methoxyphenyl)methyl]propanedinitrile | Bionet2_000929 | (4-methoxybenzyl)malononitrile | SCHEMBL1443223 | DTXSID80377323 | COBXCBXJIZCGGM-UHFFFAOYSA-N | HMS1366K05 | MFCD00231623 | AKOS005070891 | CS-0453563 | FT-0680506 | 6K-0
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol ethers
Subclass
Anisoles
Intermediate Tree Nodes
Not available
Direct Parent
Anisoles
Alternative Parents
Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
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-[(4-methoxyphenyl)methyl]propanedinitrile
INCHI
InChI=1S/C11H10N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10H,6H2,1H3
InChIKey
COBXCBXJIZCGGM-UHFFFAOYSA-N
Smiles
COC1=CC=C(C=C1)CC(C#N)C#N
Isomeric SMILES
COC1=CC=C(C=C1)CC(C#N)C#N
Molecular Weight
186.21
Reaxy-Rn
2693784
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2693784&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
186.210 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
186.079 Da
Monoisotopic Mass
186.079 Da
Topological Polar Surface Area
56.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
246.000
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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