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

• ChemBase ID: 68024
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C1(=O)CCc2cc(ccc12)O
• Canonical SMILES: Oc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C9H8O2/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,10H,1,4H2
• InChIKey: ZRKQOVXGDIZYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-hydroxy-2,3-dihydroinden-1-one
• Synonyms: 5-Hydroxy-1-indanone; 2,3-Dihydro-5-hydroxy-1H-inden-1-one; 5-Hydroxyindan-1-one; 5-Hydroxy-1-indanone; 5-羟基-1-茚酮

Database IDs

• CAS Number: 3470-49-3
• MDL Number: MFCD00857527
• PubChem SID: 162033756; 24873548
• PubChem CID: 233147

CALCULATED PROPERTIES

• Acid pKa: 7.7181334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.530388
• LogD (pH = 7.4): 1.3639197
• Log P: 1.5329907
• Molar Refractivity: 41.7066 cm^3
• Polarizability: 15.775338 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 °C (dec.)(lit.); 175°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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%; 95+%
• Impurities: <3% acetone
• Empirical Formula (Hill Notation): C9H8O2

DETAILS

Sigma Aldrich - 511544

Packaging
5 g in glass bottle