4,5-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 151892
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: COc1ccc2c(c1OC)CCC2=O
• Canonical SMILES: COc1c(OC)ccc2c1CCC2=O
• InChI: InChI=1S/C11H12O3/c1-13-10-6-4-7-8(11(10)14-2)3-5-9(7)12/h4,6H,3,5H2,1-2H3
• InChIKey: XQODIRIVQXQUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4,5-dimethoxy-2,3-dihydroinden-1-one
• Synonyms: 4,5-Dimethoxy-1-indanone; 4,5-二甲氧基-1-茚酮

Database IDs

• CAS Number: 6342-80-9
• MDL Number: MFCD00463187
• PubChem SID: 162246038; 24880431
• PubChem CID: 240446

CALCULATED PROPERTIES

• Acid pKa: 15.755528
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5212135
• LogD (pH = 7.4): 1.5212134
• Log P: 1.5212135
• Molar Refractivity: 52.6521 cm^3
• Polarizability: 20.215708 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 73-77 °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 - 568252

Packaging
1 g in glass bottle