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

• ChemBase ID: 68048
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C1(=O)CCc2cc(ccc12)OC
• Canonical SMILES: COc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C10H10O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,6H,2,5H2,1H3
• InChIKey: QOPRWBRNMPANKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-methoxy-2,3-dihydroinden-1-one
• Synonyms: 5-Methoxy-1-indanone; 5-Methoxy-1-indanone; 5-Methoxyindan-1-one 98%; 5-甲氧基-1-茚酮

Database IDs

• CAS Number: 5111-70-6
• EC Number: 225-838-6
• MDL Number: MFCD00003789
• Beilstein Number: 1282137
• PubChem SID: 162033780; 24883722; 24851061
• PubChem CID: 78787

CALCULATED PROPERTIES

• Acid pKa: 16.253017
• 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: 17.68714 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C; 107-109 °C(lit.); 107-111°C; 108-110°C

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C10H10O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 183539

Packaging
1, 5, 10 g in glass bottle