2,3-diphenyl-1H-inden-1-one

• ChemBase ID: 107619
• Molecular Formular: C21H14O
• Molecular Mass: 282.33526
• Monoisotopic Mass: 282.10446507
• SMILES: O=C1c2ccccc2C(=C1c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1c2ccccc2C(=C1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H
• InChIKey: POVRXYLNLVVNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenyl-1H-inden-1-one
• IUPAC Traditional name: 2,3-diphenyl-1-indenone
• Synonyms: 2,3-Diphenyl-1-indenone; 2,3-DIPHENYL-1-INDENONE; 2,3-二苯基-1-二氢茚酮

Database IDs

• CAS Number: 1801-42-9
• EC Number: 217-290-1
• MDL Number: MFCD00003784
• PubChem SID: 24893622; 162094088
• PubChem CID: 74536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.018366
• LogD (pH = 7.4): 5.018366
• Log P: 5.018366
• Molar Refractivity: 98.8238 cm^3
• Polarizability: 34.356995 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 153-154 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H14O

DETAILS

MP Biomedicals - 05204369

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D209007

Packaging
10 g in glass bottle