methyl 3-phenylprop-2-ynoate

• ChemBase ID: 139305
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: COC(=O)C#Cc1ccccc1
• Canonical SMILES: COC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3
• InChIKey: JFGWPXKGINUNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-phenylprop-2-ynoate
• IUPAC Traditional name: methyl 3-phenylprop-2-ynoate
• Synonyms: Methyl phenylpropiolate; Methyl 3-phenyl-2-propynoate; Phenylpropiolic acid methyl ester; 苯丙炔酸甲酯

Database IDs

• CAS Number: 4891-38-7
• MDL Number: MFCD00041685
• Beilstein Number: 472813
• PubChem SID: 162233553; 24878669
• PubChem CID: 138378

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5314312
• LogD (pH = 7.4): 2.5314312
• Log P: 2.5314312
• Molar Refractivity: 43.2174 cm^3
• Polarizability: 17.34776 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110°C/2mm; 109-112 °C/2 mmHg(lit.)
• Flash Point: >110°C(230°F)
• Density: 1.083; 1.086 g/mL at 25 °C(lit.)
• Refractive Index: 1.5620; n20/D 1.5590(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5C≡CCO2CH3

DETAILS

Sigma Aldrich - 543195

Packaging
5 g in glass bottle

REFERENCES

• Undergoes conjugate addition with the anion of benzaldoxime as an example of a route to ? -dicarbonyl compounds: J. Org. Chem., 59, 1219 (1994):