4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid

Basic Information

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CAS Number

95124-68-8

Molecular Formula

C10H8N2O3

Molecular Weight

204.18 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

259-262 ºC

Boiling Point

405.1 ℃ at 760 mmHg

Density

1.336±0.06 g/cm3 (20 ºC 760 Torr),

Flash Point

198.8℃

Refractive Index

1.583

SMILES

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CC1=NC(=NO1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C10H8N2O3/c1-6-11-9(12-15-6)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3,(H,13,14)

InChIKey

DTKAUYQBZSOHRJ-UHFFFAOYSA-N

LogP

1.7432199999999998

Topological Polar Surface Area

76.22 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

239

Safety Information

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Hazard Statement

Synonyms & References

English

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid
Benzoic acid, 4-(5-methyl-1,2,4-oxadiazol-3-yl)-
4-(5-methyl-[1,2,4]oxadiazol-3-yl)-benzoic acid
AMBZ0329
DTKAUYQBZSOHRJ-UHFFFAOYSA-N
STR07800
SBB093273
TRA0127817
AM85987
SY005723
EN002405
ST2405401
AB1000558
AB0027836
W9725
ST50407749
4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid (ACI)
4-(5-Methyl-[1,2,4]oxadiazol-3-yl)benzoic acid
DTXSID30427807
BCP32334
4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid, AldrichCPR
4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
MFCD06797475
AC-7322
Z803310260
AKOS009463141
PS-8137
95124-68-8
ALBB-032156
SCHEMBL326978
CS-W015415

MDL Number

MFCD06797475

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CAS: 95124-68-8)?

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CAS: 95124-68-8) is a white crystalline solid with a high molecular weight of approximately 232.22 g/mol. It has a low solubility in water but is soluble in common organic solvents like ethanol and acetone. Chemically, it is a weak acid and exhibits moderate reactivity with bases and nucleophiles. It is stable under normal conditions but should be stored away from moisture and heat.

How is 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CAS: 95124-68-8) typically synthesized?

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CAS: 95124-68-8) can be synthesized via the condensation of 4-benzoic acid with methyl isothiocyanate followed by the reaction with sodium hydride to form the oxadiazole ring. This method provides good yield and selectivity, making it a common approach in the synthesis of this compound.

What industries use 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CAS: 95124-68-8)?

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CAS: 95124-68-8) is primarily used in pharmaceuticals due to its potential as a drug intermediate. It also finds applications in the synthesis of polymers, sensors, and semiconductors, contributing to advancements in material science and electronics.

What precautions should be taken when handling 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CAS: 95124-68-8)?

When handling 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CAS: 95124-68-8), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be handled in a well-ventilated area or a fume hood to avoid inhalation of dust. Spills should be cleaned up using appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling instructions.