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NCS-382， Sodium Salt - ≥98% (HPLC), high purity , CAS No.131733-92-1
Basic Description
Synonyms
DTXSID301017108 | FT-0672661 | Ncs 382 | Sodium;2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate | Sodium (5-hydroxy-5,7,8,9-tetrahydro-6H-benzo[7]annulen-6-ylidene)acetate | HMS3373C15 | Sodium 2-(5-hydroxy-8,9-dihydro-5H-benzo[7]annulen-
Specifications & Purity
≥98%(HPLC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Not available
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzenoids
Alternative Parents
Secondary alcohols Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Benzenoid - Carboxylic acid salt - Secondary alcohol - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic sodium salt - Organic salt - Organic oxygen compound - Organic zwitterion - Organooxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more 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
Pubchem Sid
488194479
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488194479
IUPAC Name
sodium;2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate
INCHI
InChI=1S/C13H14O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);/q;+1/p-1
InChIKey
BTWDZCORIHHOPO-UHFFFAOYSA-M
Smiles
C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.[Na+]
Isomeric SMILES
C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.[Na+]
Molecular Weight
240.23
Reaxy-Rn
8398334
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8398334&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
141-143℃
Molecular Weight
240.230 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
240.076 Da
Monoisotopic Mass
240.076 Da
Topological Polar Surface Area
60.400 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
301.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
1
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
2
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L2313153