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

• ChemBase ID: 88164
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=C1c2cccc(c2CC1)OC
• Canonical SMILES: COc1cccc2c1CCC2=O
• InChI: InChI=1S/C10H10O2/c1-12-10-4-2-3-7-8(10)5-6-9(7)11/h2-4H,5-6H2,1H3
• InChIKey: BTYSYELHQDGJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-methoxy-2,3-dihydroinden-1-one
• Synonyms: 4-Methoxy-1-indanone; 2,3-Dihydro-4-methoxy-1H-inden-1-one; 4-Methoxyindan-1-one; 4-methoxy-2,3-dihydro-1H-inden-1-one; 4-甲氧基-1-茚酮

Database IDs

• CAS Number: 13336-31-7
• MDL Number: MFCD00077816
• PubChem SID: 162075193; 24864462
• PubChem CID: 4547491

CALCULATED PROPERTIES

• Acid pKa: 15.6831875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6788847
• LogD (pH = 7.4): 1.6788847
• Log P: 1.6788847
• Molar Refractivity: 46.1889 cm^3
• Polarizability: 17.687881 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C; 105-107 °C (dec.)(lit.); 105-107°C(dec.)°C
• Boiling Point: 115-120 °C/0.5 mmHg(lit.); 115-120°C°C/0.5mm
• Hydrophobicity(logP): 1.936

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 392529

Packaging
1 g in glass bottle