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

• ChemBase ID: 139427
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1cc2c(c(c1)O)C(=O)CC2
• Canonical SMILES: O=C1CCc2c1c(O)ccc2
• InChI: InChI=1S/C9H8O2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3,10H,4-5H2
• InChIKey: HFMZPBSZKCDKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-hydroxy-2,3-dihydroinden-1-one
• Synonyms: 7-Hydroxy-2,3-dihydro-1H-inden-1-one; 7-Hydroxy-1-indanone; 7-羟基-1-茚酮

Database IDs

• CAS Number: 6968-35-0
• MDL Number: MFCD01548387
• PubChem SID: 24881154; 162233675
• PubChem CID: 248078

CALCULATED PROPERTIES

• Acid pKa: 8.575101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1826282
• LogD (pH = 7.4): 2.1551118
• Log P: 2.1829908
• Molar Refractivity: 41.7066 cm^3
• Polarizability: 15.777831 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H8O2

DETAILS

Sigma Aldrich - 587052

Packaging
1 g in glass bottle