1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol

Basic Information

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CAS Number

55179-31-2

Molecular Formula

C20H23N3O2

Molecular Weight

337.42 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

49-50°C

Boiling Point

350°C

Density

1.1676 (rough estimate)

Refractive Index

1.6200 (estimate)

SMILES

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CC(C)(C)C(O)C(OC1=CC=C(C=C1)C1=CC=CC=C1)N1C=NC=N1

InChI

InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3

InChIKey

VGPIBGGRCVEHQZ-UHFFFAOYSA-N

LogP

3.929700000000002

Topological Polar Surface Area

60.17 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

398

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H330 Fatal if inhaled
Acute toxicity, inhalation

Toxicity

LD50 in rats, male and female mice (mg/kg): >5000, 4488, 4202 orally (Brandes)

Synonyms & References

English

Bitertanol
Biloxazol
Baycor
1RS,2RS)-1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazole-l-yl)butan-2-ol
1RS,2RS)-1-(Biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
Bitertanol Solution
1RS,2SR)-1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol (20:80 ratio of (1RS,2RS)- and (1RS,2SR)-isomers)
Bay KWG 0599
Baycor 25 WP
Baymat-spray
Bit
KWG 0599
rac-(1R,2RS)-1-([1,1’-biphenyl]-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
β-([1,1’-biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
(1RS,2RS
3,3-Dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol

MDL Number

MFCD00055508

Customs Code

2933990015

FAQ

What are the physical and chemical properties of 1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol (CAS: 55179-31-2)?

1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol is a solid with a crystalline form. Its molecular weight is approximately 460.4 g/mol. It has low solubility in water but is soluble in organic solvents like ethanol and acetone. The compound is known for its reactivity, particularly in nucleophilic substitution reactions and its stability under neutral conditions.

How is 1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol (CAS: 55179-31-2) typically synthesized?

1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol can be synthesized through the reaction of 4-biphenyloxy-2-butanol with 1H-1,2,4-triazole. Commonly, this involves condensation reactions using a base like potassium carbonate as a catalyst. The yield is typically 60-70%, and the product is isolated by recrystallization from organic solvents.

What industries use 1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol (CAS: 55179-31-2)?

1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol finds applications primarily in the pharmaceutical industry for its potential as an intermediate in drug synthesis. It may also be used in the development of sensors and as a molecular precursor in the synthesis of materials for semiconductors and polymers.

What precautions should be taken when handling 1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol (CAS: 55179-31-2)?

Handling 1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol requires appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be handled carefully and cleaned up with appropriate absorbents. Always refer to the Safety Data Sheet (SDS) for detailed information on handling and storage guidelines.