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3-(3,4-DIMETHOXY-PHENYL)-PROPYNOIC ACID , CAS No.22511-06-4
Basic Description
Synonyms
22511-06-4 | 3-(3,4-dimethoxyphenyl)prop-2-ynoic Acid | 3-(3,4-Dimethoxyphenyl)propiolic acid | 3-(3,4-DIMETHOXY-PHENYL)-PROPYNOIC ACID | 3-(3,4-Dimethoxyphenyl)propiolicacid | SCHEMBL2536982 | DTXSID20395329 | 3,4-Dimethoxyphenylpropiolic acid | NFYMTYGXJXAZEG-UHFFFAOYS
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Methoxybenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Dimethoxybenzenes
Alternative Parents
Phenoxy compounds Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
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-(3,4-dimethoxyphenyl)prop-2-ynoic acid
INCHI
InChI=1S/C11H10O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,1-2H3,(H,12,13)
InChIKey
NFYMTYGXJXAZEG-UHFFFAOYSA-N
Smiles
COC1=C(C=C(C=C1)C#CC(=O)O)OC
Isomeric SMILES
COC1=C(C=C(C=C1)C#CC(=O)O)OC
Molecular Weight
206.2
Reaxy-Rn
1314458
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1314458&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
206.190 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
206.058 Da
Monoisotopic Mass
206.058 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
285.000
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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