2-benzoyl-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 75210
• Molecular Formular: C16H10O3
• Molecular Mass: 250.2488
• Monoisotopic Mass: 250.06299418
• SMILES: O=C(C1C(=O)c2ccccc2C1=O)c1ccccc1
• Canonical SMILES: O=C(C1C(=O)c2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H
• InChIKey: UURMMRCWXJLUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-benzoyl-2H-indene-1,3-dione
• Synonyms: 2-Benzoyl-1,3-indanedione; 2-Benzoyl-1,3-indanedione; 2-苯甲酰-1,3-茚满二酮

Database IDs

• CAS Number: 1785-95-1
• EC Number: 000-000-0
• MDL Number: MFCD00051929
• Beilstein Number: 2052944
• PubChem SID: 162040128
• PubChem CID: 95022

CALCULATED PROPERTIES

• Acid pKa: 3.5763626
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98631305
• LogD (pH = 7.4): 0.6018935
• Log P: 2.693033
• Molar Refractivity: 70.6728 cm^3
• Polarizability: 26.711884 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-109°C

Safety Information

• RTECS: NK5105000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 98%