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2-(MORPHOLINOMETHYL)BENZONITRILE , CAS No.37812-33-2
Discover 2-(MORPHOLINOMETHYL)BENZONITRILE by Aladdin Scientific in for only $410.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
2-(morpholin-4-ylmethyl)benzonitrile | 37812-33-2 | 2-(Morpholinomethyl)benzonitrile | 2-[(Morpholin-4-yl)methyl]benzonitrile | SCHEMBL828266 | DTXSID90391237 | MFCD00033755 | AKOS000198531 | AT23117 | TS-02876 | CS-0197196 | FT-0702692 | EN300-24267 | Z54748092
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylmethylamines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylmethylamines
Alternative Parents
Benzylamines Benzonitriles Aralkylamines Morpholines Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzonitrile - Benzylamine - Phenylmethylamine - Aralkylamine - Morpholine - Oxazinane - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Cyanide - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
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-(morpholin-4-ylmethyl)benzonitrile
INCHI
InChI=1S/C12H14N2O/c13-9-11-3-1-2-4-12(11)10-14-5-7-15-8-6-14/h1-4H,5-8,10H2
InChIKey
WXZFICVYQDEYTK-UHFFFAOYSA-N
Smiles
C1COCCN1CC2=CC=CC=C2C#N
Isomeric SMILES
C1COCCN1CC2=CC=CC=C2C#N
Molecular Weight
202.258
Reaxy-Rn
1213707
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1213707&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
202.250 g/mol
XLogP3
1.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
202.111 Da
Monoisotopic Mass
202.111 Da
Topological Polar Surface Area
36.300 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
239.000
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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