The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
PHENYL NICOTINATE , CAS No.3468-53-9
Discover PHENYL NICOTINATE by Aladdin Scientific in for only $410.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
Phenyl nicotinate | 3468-53-9 | phenyl pyridine-3-carboxylate | 3-Pyridinecarboxylic acid, phenyl ester | Phenylnicotinate | Phenyl 3-pyridinecarboxylate | Nicotinic acid, phenyl ester | Nicotinic Acid Phenyl Ester | VRD2L6RM16 | NSC-75878 | UNII-VRD2L6RM16 | EINECS 222-428-9 |
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol esters
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol esters
Alternative Parents
Pyridinecarboxylic acids Phenoxy compounds Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenol ester - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Phenoxy compound - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
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
phenyl pyridine-3-carboxylate
INCHI
InChI=1S/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H
InChIKey
QEJPOSAIULNDLU-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)OC(=O)C2=CN=CC=C2
Isomeric SMILES
C1=CC=C(C=C1)OC(=O)C2=CN=CC=C2
PubChem CID
77018
Molecular Weight
199.211
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
199.200 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
199.063 Da
Monoisotopic Mass
199.063 Da
Topological Polar Surface Area
39.200 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
212.000
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
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
