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3-[(4-Methylphenyl)thio]propionic acid - 97%, high purity , CAS No.13739-35-0
Basic Description
Synonyms
3-(4-methylphenyl)sulfanylpropanoic acid | 3-[(4-Methylphenyl)thio]propionic acid, 97% | NSC 64356 | MFCD00016462 | 3-p-tolylsulfanyl-propionic acid | HMS1399H20 | EN300-00047 | NCIOpen2_000016 | EINECS 237-311-8 | 3-(p-tolylthio)propanoic acid | Propanoi
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Aryl thioethers
Alternative Parents
Thiophenol ethers Toluenes Alkylarylthioethers Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aryl thioether - Thiophenol ether - Toluene - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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
Pubchem Sid
504755702
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504755702
IUPAC Name
3-(4-methylphenyl)sulfanylpropanoic acid
INCHI
InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
ZRYGVBRPRKRFHJ-UHFFFAOYSA-N
Smiles
CC1=CC=C(C=C1)SCCC(=O)O
Isomeric SMILES
CC1=CC=C(C=C1)SCCC(=O)O
WGK Germany
3
Molecular Weight
196.27
Reaxy-Rn
2329721
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2329721&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
67-71 °C
Molecular Weight
196.270 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
196.056 Da
Monoisotopic Mass
196.056 Da
Topological Polar Surface Area
62.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
162.000
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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B2223567