1-methyl-2,3-dihydro-1H-inden-2-one

• ChemBase ID: 235108
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C1(=O)C(c2c(C1)cccc2)C
• Canonical SMILES: O=C1Cc2c(C1C)cccc2
• InChI: InChI=1S/C10H10O/c1-7-9-5-3-2-4-8(9)6-10(7)11/h2-5,7H,6H2,1H3
• InChIKey: XVFJKYPFHFHIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dihydro-1H-inden-2-one
• IUPAC Traditional name: 1-methyl-1,3-dihydroinden-2-one
• Synonyms: 1-methyl-2,3-dihydro-1H-inden-2-one

Database IDs

• MDL Number: MFCD22196376
• PubChem SID: 164291018
• PubChem CID: 583096

CALCULATED PROPERTIES

• Acid pKa: 14.889162
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3446999
• LogD (pH = 7.4): 2.3446999
• Log P: 2.3446999
• Molar Refractivity: 44.1551 cm^3
• Polarizability: 17.041864 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%