1-oxo-2,3-dihydro-1H-inden-4-yl benzoate

• ChemBase ID: 85525
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: O(c1c2c(ccc1)C(=O)CC2)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1cccc2c1CCC2=O
• InChI: InChI=1S/C16H12O3/c17-14-10-9-13-12(14)7-4-8-15(13)19-16(18)11-5-2-1-3-6-11/h1-8H,9-10H2
• InChIKey: VZMQQMAQHFBMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2,3-dihydro-1H-inden-4-yl benzoate
• IUPAC Traditional name: 1-oxo-2,3-dihydroinden-4-yl benzoate
• Synonyms: 4-Hydroxy-1-indanone benzoate; 1-oxo-2,3-dihydro-1H-inden-4-yl benzoate; 1-氧代-2,3-二氢-1H-茚-4-苯甲酸盐

Database IDs

• CAS Number: 59725-61-0
• MDL Number: MFCD00052860
• PubChem SID: 24874241; 162072641
• PubChem CID: 2732581

CALCULATED PROPERTIES

• Acid pKa: 15.479452
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4979913
• LogD (pH = 7.4): 3.4979913
• Log P: 3.4979913
• Molar Refractivity: 71.5286 cm^3
• Polarizability: 27.320566 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °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): C16H12O3

DETAILS

Sigma Aldrich - 522007

Packaging
1 g in glass bottle