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2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol | CAS No. 871550-15-1

2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol

Basic Information

Chemical_Structure_Of
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CAS Number

871550-15-1

Molecular Formula

C15H14FN9O

Molecular Weight

355.34 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds
Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates
Fine Chemicals Specialty Chemicals UV Stabilizers
Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Density

1.57

SMILES

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C1=CC(=C(C=C1N2C=NC=N2)F)C(CN3C=NC=N3)(CN4C=NC=N4)O

InChI

InChI=1S/C15H14FN9O/c16-14-3-12(25-11-19-8-22-25)1-2-13(14)15(26,4-23-9-17-6-20-23)5-24-10-18-7-21-24/h1-3,6-11,26H,4-5H2

InChIKey

MMBHIHSCHXTGOX-UHFFFAOYSA-N

LogP

0.17739999999999956

Topological Polar Surface Area

112.35999999999999 Ų

Hydrogen Bond Donor/Acceptor

1 / 10

Complexity

454

Synonyms & References

English

  • 4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole
  • 2-[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
  • AKOS022175034
  • FLUCONAZOLE IMPURITY B [WHO-IP]
  • FT-0665573
  • Q27274018
  • Fluconazole impurity B
  • F19243
  • A900039
  • 2-(2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol
  • DTXSID70236152
  • UNII-AN4DW1HE06
  • 2-(2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
  • AN4DW1HE06
  • 4-Defluoro-4-(1H-1,2,4-triazol-1-yl)Fluconazole-d4
  • alpha-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-Triazole-1-ethanol
  • 2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
  • Fluconazole specified impurity B [EP]
  • FLUCONAZOLE IMPURITY B [EP IMPURITY]
  • WJB55015
  • 1H-1,2,4-Triazole-1-ethanol, alpha-(2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl)-alpha-(1H-1,2,4-triazol-1-ylmethyl)-
  • Fluconazole impurity B [EP]
  • Fluconazole Imp. B (EP); Fluconazole USP Related Compound A; Fluconazole USP RC A; 2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol; Fluconazole Related Compound A; Fluconazole Impurity B
  • 1H-1,2,4-TRIAZOLE-1-ETHANOL, .ALPHA.-(2-FLUORO-4-(1H-1,2,4-TRIAZOL-1-YL)PHENYL)-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-
  • 871550-15-1
  • BCP18290
  • (2-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-bis(1H-1,2,4-triazol-1-yl)-propan-2-ol) (Fluconazole Related Compound A -USP) (Fluconazole Impurity B - PhEur)
  • 2-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
  • A-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-Triazole-1-ethanol
  • A-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-
  • Fluconazole USP Impurity B

MDL Number

MFCD22666253

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol (CAS: 871550-15-1)?
2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol is a crystalline solid with a molecular weight of approximately 472.4 g/mol. It has low solubility in water but is more soluble in organic solvents like Dimethylformamide (DMF) and Dimethylsulfoxide (DMSO). This compound is highly reactive, showing good reactivity towards nucleophiles. It is stable under normal storage conditions but should be stored in a cool, dark place to preserve its properties.

How is 2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol (CAS: 871550-15-1) typically synthesized?
2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol is synthesized via a multi-step process involving the condensation of 2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl isocyanate with 1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol. This reaction is catalyzed by a mild base, such as triethylamine, and proceeds with good yield and high selectivity. The final product is purified by recrystallization from organic solvents.

What industries use 2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol (CAS: 871550-15-1)?
2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol is primarily used in the pharmaceutical industry for its medicinal properties. It also finds application in the development of sensors and semiconductors due to its unique chemical structure, which provides excellent reactivity and stability.

What precautions should be taken when handling 2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol (CAS: 871550-15-1)?
Handling 2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol requires specific laboratory safety measures. It should be handled in a well-ventilated area, preferably in a fume hood. Personal protective equipment (PPE) including gloves, goggles, and lab coat should be worn. Spills should be carefully cleaned up using appropriate absorbing materials, and the area should be flushed with water. Always refer to the Safety Data Sheet (SDS) for detailed instructions and emergency procedures.

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