4,7-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 153056
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: COc1ccc(c2c1CCC2=O)OC
• Canonical SMILES: COc1ccc(c2c1CCC2=O)OC
• InChI: InChI=1S/C11H12O3/c1-13-9-5-6-10(14-2)11-7(9)3-4-8(11)12/h5-6H,3-4H2,1-2H3
• InChIKey: MSGQVFMAKBIPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4,7-dimethoxy-2,3-dihydroinden-1-one
• Synonyms: 4,7-Dimethoxy-1-indanone; 4,7-二甲氧基-1-茚酮

Database IDs

• CAS Number: 52428-09-8
• MDL Number: MFCD00757244
• PubChem SID: 24880908; 162247196
• PubChem CID: 606012

CALCULATED PROPERTIES

• Acid pKa: 15.092769
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5212134
• LogD (pH = 7.4): 1.5212134
• Log P: 1.5212135
• Molar Refractivity: 52.6521 cm^3
• Polarizability: 20.215837 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H12O3

DETAILS

Sigma Aldrich - 578096

Packaging
1, 5 g in glass bottle