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[1,1'-Biphenyl]-4-carboxaldehyde,4'-(methylthio)-

  • Name [1,1'-Biphenyl]-4-carboxaldehyde,4'-(methylthio)-
  • EINECSN/A
  • CAS No. 221018-02-6
  • Density1.17 g/cm3
  • PSA42.37000
  • LogP3.88800
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC14H12OS
  • Boiling Point387.1 °C at 760 mmHg
  • Molecular Weight228.3095
  • Flash Point212.9 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 221018-02-6 (4'-METHYLSULFANYL-BIPHENYL-4-CARBALDEHYDE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data6

[1,1'-Biphenyl]-4-carboxaldehyde,4'-(methylthio)- Specification

The [1,1'-Biphenyl]-4-carboxaldehyde,4'-(methylthio)-, with the CAS registry number of 221018-02-6, is also known as 4'-(Methylsulfanyl)biphenyl-4-carbaldehyde. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C14H12OS and molecular weight is 228.31. What's more, its IUPAC name is 4-(4-Methylsulfanylphenyl)benzaldehyde.

Physical properties about the [1,1'-Biphenyl]-4-carboxaldehyde,4'-(methylthio)- are: (1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2094.24; (6)ACD/BCF (pH 7.4): 2094.24; (7)ACD/KOC (pH 5.5): 8294.44; (8)ACD/KOC (pH 7.4): 8294.44; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 69.06 cm3; (15)Molar Volume: 193.6 cm3; (16)Surface Tension: 50.1 dyne/cm; (17)Density: 1.17 g/cm3; (18)Flash Point: 212.9 °C; (19)Enthalpy of Vaporization: 63.61 kJ/mol; (20)Boiling Point: 387.1 °C at 760 mmHg; (21)Vapour Pressure: 3.38E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc2ccc(c1ccc(SC)cc1)cc2
(2) InChI: InChI=1/C14H12OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-10H,1H3
(3) InChIKey: AIQQOUGEPPIVBV-UHFFFAOYAC

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