3-Ethynyl-4-methylbenzoic acid
CAS No.:
1001203-03-7
M. Wt:
160.169
M. Fa:
C10H8O2
InChI Key:
FXLGXUBFIWFPJA-UHFFFAOYSA-N
Appearance:
Yellow Solid
Names and Identifiers of 3-Ethynyl-4-methylbenzoic acid
CAS Number |
1001203-03-7 |
|---|---|
MDL Number |
MFCD20646092 |
IUPAC Name |
3-ethynyl-4-methylbenzoic acid |
InChI |
InChI=1S/C10H8O2/c1-3-8-6-9(10(11)12)5-4-7(8)2/h1,4-6H,2H3,(H,11,12) |
InChIKey |
FXLGXUBFIWFPJA-UHFFFAOYSA-N |
Canonical SMILES |
CC1=C(C=C(C=C1)C(=O)O)C#C |
UNSPSC Code |
12352100 |
Physical and chemical properties of 3-Ethynyl-4-methylbenzoic acid
Acidity coefficient |
4.16±0.10(Predicted) |
|---|---|
Boiling Point |
323.5±35.0 °C at 760 mmHg |
Density |
1.2±0.1 g/cm3 |
Exact Mass |
160.052429 |
Flash Point |
147.1±20.6 °C |
H Bond Acceptors |
2 |
H Bond Donors |
1 |
Index of Refraction |
1.579 |
LogP |
2.54 |
Molecular Formula |
C10H8O2 |
Molecular Weight |
160.169 |
PSA |
37.30000 |
Storage condition |
2-8°C |
Vapour Pressure |
0.0±0.7 mmHg at 25°C |
Safety Information of 3-Ethynyl-4-methylbenzoic acid
Applications of 3-Ethynyl-4-methylbenzoic acid
3-Ethynyl-4-methylbenzoic acid finds applications in several fields:
- Organic Synthesis: It serves as an intermediate in the preparation of more complex molecules.
- Material Science: Its unique structure allows for potential uses in polymer chemistry and as a building block in functional materials.
The compound's ability to participate in further chemical transformations makes it valuable for researchers and industrial applications alike.
Biological Activity of 3-Ethynyl-4-methylbenzoic acid
3-Ethynyl-4-methylbenzoic acid exhibits notable biological activities. It has been reported to cause skin irritation and serious eye irritation, indicating its potential hazards in handling. Further studies may reveal additional pharmacological properties, but detailed investigations are still needed to fully understand its biological profile.
Physical sample testing spectrum (NMR) of 3-Ethynyl-4-methylbenzoic acid
Cas:1255099-13-8
