Biphenyl-4-thiocarboxamide - ≥96% , CAS No.13363-50-3

CAS: 13363-50-3 Cat. No.: B167003 Molecular Weight: 213.30 EC Number: 663-465-4

GRADE & PURITY ≥96%

Synonyms

4-Biphenylthioamide, 96% | 4-phenylbenzene-1-carbothioamide | SCHEMBL6697507 | BIPHENYL-4-THIOCARBOXAMIDE | AB11050 | PD021363 | FT-0713762 | DTXSID10578260 | AKOS000131237 | A806656 | BIPHENYL-4-CARBOTHIOAMIDE | MFCD02179225 | [1,1'-Biphenyl]-4-carbothio

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

4-Biphenylthioamide, 96% | 4-phenylbenzene-1-carbothioamide | SCHEMBL6697507 | BIPHENYL-4-THIOCARBOXAMIDE | AB11050 | PD021363 | FT-0713762 | DTXSID10578260 | AKOS000131237 | A806656 | BIPHENYL-4-CARBOTHIOAMIDE | MFCD02179225 | [1, 1'-Biphenyl]-4-carbothio

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=S)N
• IUPAC Name: 4-phenylbenzenecarbothioamide
• InChIKey: HYDDAJTWPBWUOB-UHFFFAOYSA-N
• INCHI: 1S/C13H11NS/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,14,15)
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=S)N
• WGK Germany: 2
• Molecular Weight: 213.30
• Reaxy-Rn: 1102693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1102693&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

• Sensitivity: light & Moisture sensitive
• Melt Point(°C): 227-232 °C
• Molecular Weight: 213.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 213.061 Da
• Monoisotopic Mass: 213.061 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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