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4,5-Bis(mercaptomethyl)-o-xylene - 96%, high purity , CAS No.10230-61-2
Basic Description
Synonyms
4,5-Bis(mercaptomethyl)-o-xylene | o-Xylene-.alpha.,.alpha.'-dithiol, 4,5-dimethyl- | UNII-KYL78P7L21 | EINECS 233-551-2 | 3-Aminopropionic acid methyl ester | (4,5-dimethyl-1,2-phenylene)dimethanethiol | 1,2,4,5-TETRAMETHYLBENZENE-.ALPHA.,.ALPHA.'-DITHIO
Specifications & Purity
≥96%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Xylenes
Intermediate Tree Nodes
Not available
Direct Parent
o-Xylenes
Alternative Parents
Alkylthiols Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
O-xylene - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
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
488186101
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488186101
IUPAC Name
[4,5-dimethyl-2-(sulfanylmethyl)phenyl]methanethiol
INCHI
InChI=1S/C10H14S2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3
InChIKey
NNGQXIUDFKIVKI-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C=C1C)CS)CS
Isomeric SMILES
CC1=CC(=C(C=C1C)CS)CS
Molecular Weight
198.34
Reaxy-Rn
1307966
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1307966&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in Chloroform
Melt Point(°C)
69 °C
Molecular Weight
198.400 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
198.054 Da
Monoisotopic Mass
198.054 Da
Topological Polar Surface Area
2.000 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
120.000
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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E2308402