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

• ChemBase ID: 87211
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: O=C1Cc2ccccc2C1
• Canonical SMILES: O=C1Cc2c(C1)cccc2
• InChI: InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
• InChIKey: UMJJFEIKYGFCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-inden-2-one
• IUPAC Traditional name: 2-indanone
• Synonyms: β-Hydrindone; 2-Indanone; 1,3-Dihydro-2H-inden-2-one; Indan-2-one 98%; 1H-Inden-2(3H)-one; 2,3-dihydro-1H-inden-2-one; 2-茚满酮; 2-茚酮; 2-茚满酮

Database IDs

• CAS Number: 615-13-4
• EC Number: 210-410-3
• MDL Number: MFCD00003792
• Beilstein Number: 636550
• PubChem SID: 24848793; 24880226; 162074327
• PubChem CID: 11983

CALCULATED PROPERTIES

• Acid pKa: 14.842838
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8017136
• LogD (pH = 7.4): 1.8017136
• Log P: 1.8017136
• Molar Refractivity: 39.5806 cm^3
• Polarizability: 15.1968 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-54 °C; 51-54 °C(lit.); 51-54°C; 52-56°C; 54 - 56°C
• Boiling Point: 218°C dec.
• Flash Point: 100 °C; 100°C; 100°C(212°F); 212 °F
• Hydrophobicity(logP): 1.236

Safety Information

• Storage Warning: Hygroscopic; Irritant/Keep Cold
• RTECS: NK7535500
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C9H8O

DETAILS

Sigma Aldrich - 146692

Packaging
1, 10, 50 g in glass bottle