2,2-diphenylacetaldehyde

• ChemBase ID: 90274
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: O=CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H12O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H
• InChIKey: HLLGFGBLKOIZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenylacetaldehyde
• IUPAC Traditional name: benzeneacetaldehyde, α-phenyl-
• Synonyms: DIPHENYL ACETALDEHYDE; Diphenylacetaldehyde; Diphenylacetaldehyde; 2,2-Diphenylacetaldehyde; 联苯乙醛

Database IDs

• CAS Number: 947-91-1
• EC Number: 213-433-7
• MDL Number: MFCD00006972
• Beilstein Number: 1424292
• PubChem SID: 24893603; 162077106; 24866724
• PubChem CID: 13696

CALCULATED PROPERTIES

• Acid pKa: 16.280792
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.129168
• LogD (pH = 7.4): 3.129168
• Log P: 3.129168
• Molar Refractivity: 61.1097 cm^3
• Polarizability: 23.725216 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 315 °C(lit.); 315°C; 315°C
• Flash Point: 113 °C; 113°C; 113°C(235°F); 235.4 °F
• Density: 1.106; 1.106 g/ml; 1.106 g/mL at 25 °C(lit.)
• Refractive Index: 1.589; n20/D 1.589; n20/D 1.589(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: AB2827500
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥90% (GC); 95%; 97%; 98%
• Grade: technical
• Linear Formula: (C6H5)2CHCHO

DETAILS

Sigma Aldrich - D204250

Packaging
5, 25 g in glass bottle