bis({4-[2-(prop-1-en-1-yl)phenoxy]phenyl})methanone

• ChemBase ID: 150258
• Molecular Formular: C31H26O3
• Molecular Mass: 446.53634
• Monoisotopic Mass: 446.18819469
• SMILES: C/C=C/c1c(cccc1)Oc1ccc(cc1)C(=O)c1ccc(cc1)Oc1c(cccc1)/C=C/C
• Canonical SMILES: C/C=C/c1ccccc1Oc1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccccc1/C=C/C
• InChI: InChI=1S/C31H26O3/c1-3-9-23-11-5-7-13-29(23)33-27-19-15-25(16-20-27)31(32)26-17-21-28(22-18-26)34-30-14-8-6-12-24(30)10-4-2/h3-22H,1-2H3
• InChIKey: JRZSSQRNBKDVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({4-[2-(prop-1-en-1-yl)phenoxy]phenyl})methanone
• IUPAC Traditional name: bis({4-[2-(prop-1-en-1-yl)phenoxy]phenyl})methanone
• Synonyms: 4,4′-Bis[2-(1-propenyl)phenoxy]benzophenone, mixture of cis and trans; 4,4'-二[2-(1-丙烯基)苯氧基]二苯甲酮，顺反混合物

Database IDs

• CAS Number: 109423-33-8
• MDL Number: MFCD00216597
• PubChem SID: 162244419; 24867097
• PubChem CID: 5832261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.679848
• LogD (pH = 7.4): 8.679848
• Log P: 8.679848
• Molar Refractivity: 139.8347 cm^3
• Polarizability: 53.44811 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (CH3CH=CHC6H4OC6H4)2CO

DETAILS

Sigma Aldrich - 432768

Packaging
10 g in glass bottle