ethyl 3-phenylprop-2-ynoate

• ChemBase ID: 108821
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: CCOC(=O)C#Cc1ccccc1
• Canonical SMILES: CCOC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3
• InChIKey: ACJOYTKWHPEIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenylprop-2-ynoate
• IUPAC Traditional name: ethyl 3-phenylprop-2-ynoate
• Synonyms: ETHYL PHENYLPROPIOLATE; Ethyl phenylpropiolate; Ethyl phenylacetylenecarboxylate; Phenylpropiolic acid ethyl ester; 苯丙炔酸乙酯; 苯基丙炔酸乙酯

Database IDs

• CAS Number: 2216-94-6
• EC Number: 218-703-8
• MDL Number: MFCD00009185
• Beilstein Number: 639637
• PubChem SID: 24894561; 162094192
• PubChem CID: 91516

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8882391
• LogD (pH = 7.4): 2.8882391
• Log P: 2.8882391
• Molar Refractivity: 47.966 cm^3
• Polarizability: 19.189842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-153°C/21mm; 260-270 °C(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.055; 1.055 g/mL at 25 °C(lit.)
• Refractive Index: 1.5520; n20/D 1.552; n20/D 1.552(lit.)

Safety Information

• RTECS: UE0110000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: C6H5C≡CCOOC2H5

DETAILS

MP Biomedicals - 05208861

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E45309

Packaging
5, 25 g in glass bottle