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

• ChemBase ID: 69221
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C1(=O)CCc2c(cccc12)O
• Canonical SMILES: O=C1CCc2c1cccc2O
• InChI: InChI=1S/C9H8O2/c10-8-3-1-2-6-7(8)4-5-9(6)11/h1-3,10H,4-5H2
• InChIKey: CKSCMRNFDBWFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-hydroxy-2,3-dihydroinden-1-one
• Synonyms: 4-Hydroxyindanone; 2,3-Dihydro-4-hydroxy-1H-inden-1-one; 4-Hydroxyindan-1-one; 4-Hydroxy-1-indanone; 4-羟基-1-茚酮

Database IDs

• CAS Number: 40731-98-4
• MDL Number: MFCD00143330
• PubChem SID: 162034949; 24864268
• PubChem CID: 590547

CALCULATED PROPERTIES

• Acid pKa: 8.749127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5327476
• LogD (pH = 7.4): 1.5141021
• Log P: 1.5329907
• Molar Refractivity: 41.7066 cm^3
• Polarizability: 15.776085 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C; 242-244 °C(lit.); 242-244°C; 242-244°C°C
• Hydrophobicity(logP): 1.59

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; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Impurities: ≤3% solvents of recrystallization.
• Empirical Formula (Hill Notation): C9H8O2

DETAILS

Sigma Aldrich - 389234

Packaging
1, 5 g in glass bottle