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2-NAPHTHOYLMETHYL THIOCYANATE , CAS No.19339-62-9
Basic Description
Synonyms
2-Naphthoylmethyl thiocyanate | 19339-62-9 | 1-(Naphthalen-2-yl)-2-thiocyanatoethanone | 2-(2-Naphthyl)-2-oxoethyl thiocyanate | Thiocyanic acid, 2-naphthoylmethyl ester | (2-naphthalen-2-yl-2-oxoethyl) thiocyanate | Thiocyanic acid, 2-(2-naphthalenyl)-2-oxoethyl est
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Naphthalenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Naphthalenes
Alternative Parents
Aryl alkyl ketones Thiocyanates Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Naphthalene - Aryl alkyl ketone - Aryl ketone - Ketone - Sulfenyl compound - Thiocyanate - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
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-naphthalen-2-yl-2-oxoethyl) thiocyanate
INCHI
InChI=1S/C13H9NOS/c14-9-16-8-13(15)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8H2
InChIKey
FGMSBOSKVIWYEW-UHFFFAOYSA-N
Smiles
C1=CC=C2C=C(C=CC2=C1)C(=O)CSC#N
Isomeric SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CSC#N
Molecular Weight
227.287
Reaxy-Rn
2645976
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2645976&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
227.280 g/mol
XLogP3
3.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
227.04 Da
Monoisotopic Mass
227.04 Da
Topological Polar Surface Area
66.200 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
306.000
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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