(Benzhydrylthio)acetic Acid - ≥98% , CAS No.63547-22-8

CAS: 63547-22-8 Cat. No.: B152482 Molecular Weight: 258.34 EC Number: 613-245-9

GRADE & PURITY ≥98%

Synonyms

EGH8L3D5QF | AF-0005 | SR-01000050233 | EN300-08898 | 2-((Diphenylmethyl)thio)acetic acid | SCHEMBL2577670 | Acetic acid, 2-((diphenylmethyl)thio)- | DTXSID30366464 | (benzhydrylthio)acetic acid | 2-[(diphenylmethyl) thio] acetic acid | 2-[(Diphenylmethyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EGH8L3D5QF | AF-0005 | SR-01000050233 | EN300-08898 | 2-((Diphenylmethyl)thio)acetic acid | SCHEMBL2577670 | Acetic acid, 2-((diphenylmethyl)thio)- | DTXSID30366464 | (benzhydrylthio)acetic acid | 2-[(diphenylmethyl) thio] acetic acid | 2-[(Diphenylmethyl

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)SCC(=O)O
• IUPAC Name: 2-benzhydrylsulfanylacetic acid
• InChIKey: HTHFEDOFDBZPRX-UHFFFAOYSA-N
• INCHI: 1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
• Isomeric SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)SCC(=O)O
• Molecular Weight: 258.34
• Reaxy-Rn: 2053713
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2053713&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Heat Sensitive
• Melt Point(°C): 130 °C
• Molecular Weight: 258.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 258.071 Da
• Monoisotopic Mass: 258.071 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 237.000
• 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