3-phenylprop-2-ynal

• ChemBase ID: 70458
• Molecular Formular: C9H6O
• Molecular Mass: 130.14334
• Monoisotopic Mass: 130.04186481
• SMILES: C(=O)C#Cc1ccccc1
• Canonical SMILES: O=CC#Cc1ccccc1
• InChI: InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H
• InChIKey: IDASOVSVRKONFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-ynal
• IUPAC Traditional name: 3-phenylprop-2-ynal
• Synonyms: 3-Phenylpropiolaldehyde; 3-Phenyl-2-propynal; Phenylpropiolaldehyde; Phenylpropargyl aldehyde; Phenylpropiolaldehyde; 3-苯基-2-丙炔醛; 苯丙炔醛; 苯基炔丙基醛; 苯丙炔醛

Database IDs

• CAS Number: 2579-22-8
• EC Number: 219-942-0
• MDL Number: MFCD00006995
• Beilstein Number: 1099281
• PubChem SID: 24898390; 162036174; 24887397
• PubChem CID: 75740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9935875
• LogD (pH = 7.4): 1.9935875
• Log P: 1.9935875
• Molar Refractivity: 37.5229 cm^3
• Polarizability: 14.824478 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118 °C/13 mmHg(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 1.064 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.604(lit.); n20/D 1.605

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC); 95+%; 96%
• Grade: technical
• Linear Formula: C6H5C≡CCHO

DETAILS

Sigma Aldrich - P31000

Packaging
5, 25 g in glass bottle