4-[(E)-2-phenylethenyl]benzaldehyde

• ChemBase ID: 147743
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: c1ccc(cc1)/C=C/c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12O/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-12H/b7-6+
• InChIKey: CLXSBHRRZNBTRT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-phenylethenyl]benzaldehyde
• IUPAC Traditional name: 4-[(E)-2-phenylethenyl]benzaldehyde
• Synonyms: trans-4-Stilbenecarboxaldehyde; 反-4-甲酰基二苯乙烯

Database IDs

• CAS Number: 40200-69-9
• MDL Number: MFCD00011580
• PubChem SID: 162241926; 24856265
• PubChem CID: 5375876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.025589
• LogD (pH = 7.4): 4.025589
• Log P: 4.025589
• Molar Refractivity: 68.0968 cm^3
• Polarizability: 25.478542 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5CH=CHC6H4CHO

DETAILS

Sigma Aldrich - 268135

Packaging
5 g in glass bottle