3,3-diphenylprop-2-enal

• ChemBase ID: 147528
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: c1ccc(cc1)/C(=C/C=O)/c1ccccc1
• Canonical SMILES: O=C/C=C(/c1ccccc1)\c1ccccc1
• InChI: InChI=1S/C15H12O/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H
• InChIKey: MWAFWBDWAWZJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diphenylprop-2-enal
• IUPAC Traditional name: 3,3-diphenylprop-2-enal
• Synonyms: 3,3-Diphenylacrolein; β-Phenylcinnamaldehyde; 3,3-二苯基丙烯醛; β-苯基肉桂醛

Database IDs

• CAS Number: 1210-39-5
• EC Number: 214-913-9
• MDL Number: MFCD00006996
• PubChem SID: 162241716; 24898287
• PubChem CID: 71027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4106686
• LogD (pH = 7.4): 3.4106686
• Log P: 3.4106686
• Molar Refractivity: 75.6872 cm^3
• Polarizability: 25.413218 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.)
• Boiling Point: 195-200 °C/17 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Linear Formula: (C6H5)2C=CHCHO

DETAILS

Sigma Aldrich - P21951

Packaging
1 g in glass bottle