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

• ChemBase ID: 78323
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: O=C1CCc2ccc(cc12)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H8O2/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,10H,2,4H2
• InChIKey: MOANRQDXNNXOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-hydroxy-2,3-dihydroinden-1-one
• Synonyms: 6-Hydroxy-1-indanone; 2,3-Dihydro-6-hydroxy-1H-inden-1-one; 6-Hydroxyindan-1-one; 6-Hydroxy-1-indanone; 6-羟基-1-茚酮

Database IDs

• CAS Number: 62803-47-8
• MDL Number: MFCD00513530
• PubChem SID: 24882631; 162043092
• PubChem CID: 7020659

CALCULATED PROPERTIES

• Acid pKa: 8.885383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5328131
• LogD (pH = 7.4): 1.5191052
• Log P: 1.5329907
• Molar Refractivity: 41.7066 cm^3
• Polarizability: 15.775936 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158 °C(lit.); 154-158°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 634549

Packaging
1, 5 g in glass bottle