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

• ChemBase ID: 135646
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: Cc1cccc2c1C(=O)CC2
• Canonical SMILES: O=C1CCc2c1c(C)ccc2
• InChI: InChI=1S/C10H10O/c1-7-3-2-4-8-5-6-9(11)10(7)8/h2-4H,5-6H2,1H3
• InChIKey: DOXALDISRDZGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-methyl-2,3-dihydroinden-1-one
• Synonyms: 7-Methyl-1-indanone; 7-Methyl-1-indanone; 7-甲基-1-茚酮

Database IDs

• CAS Number: 39627-61-7
• MDL Number: MFCD08276869
• PubChem SID: 162229919; 24884768
• PubChem CID: 589669

CALCULATED PROPERTIES

• Acid pKa: 16.340738
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3499775
• LogD (pH = 7.4): 2.3499775
• Log P: 2.3499775
• Molar Refractivity: 44.7669 cm^3
• Polarizability: 16.945574 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C
• Flash Point: >110 °C; >230 °F

Safety Information

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

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H10O