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3-(4-Chloropyridin-3-yl)prop-2-yn-1-ol , CAS No.1203499-62-0
Basic Description
Synonyms
1203499-62-0 | DTXSID30673569 | MFCD13176636 | 3-(4-Chloropyridin-3-yl)prop-2-yn-1-ol, AldrichCPR | 3-(4-Chloropyridin-3-yl)prop-2-yn-1-ol | AKOS006335893
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyridines and derivatives
Alternative Parents
Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
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
3-(4-chloropyridin-3-yl)prop-2-yn-1-ol
INCHI
InChI=1S/C8H6ClNO/c9-8-3-4-10-6-7(8)2-1-5-11/h3-4,6,11H,5H2
InChIKey
MBJUURQWRLDNBQ-UHFFFAOYSA-N
Smiles
C1=CN=CC(=C1Cl)C#CCO
Isomeric SMILES
C1=CN=CC(=C1Cl)C#CCO
WGK Germany
3
PubChem CID
46318094
Molecular Weight
167.59
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
167.590 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
167.014 Da
Monoisotopic Mass
167.014 Da
Topological Polar Surface Area
33.100 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
181.000
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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