2,3-dihydro-1H-indene-1,2,3-trione hydrate

• ChemBase ID: 293960
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: O.O=c1c(=O)c2c(cccc2)c1=O
• Canonical SMILES: O=c1c(=O)c2c(c1=O)cccc2.O
• InChI: InChI=1S/C9H4O3.H2O/c10-7-5-3-1-2-4-6(5)8(11)9(7)12;/h1-4H;1H2
• InChIKey: MFLQZSRHKVDEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-1,2,3-trione hydrate
• IUPAC Traditional name: indene-1,2,3-trione hydrate
• Synonyms: 1H-Indene-1,2,3-trione hydrate

Database IDs

• CAS Number: 485-47-2
• MDL Number: MFCD00003791
• PubChem SID: 180679491
• PubChem CID: 200661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3285338
• LogD (pH = 7.4): 1.3285338
• Log P: 1.3285338
• Molar Refractivity: 41.3608 cm^3
• Polarizability: 15.328766 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%