5-chloro-6-methoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 142137
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: COc1cc2c(cc1Cl)CCC2=O
• Canonical SMILES: COc1cc2C(=O)CCc2cc1Cl
• InChI: InChI=1S/C10H9ClO2/c1-13-10-5-7-6(4-8(10)11)2-3-9(7)12/h4-5H,2-3H2,1H3
• InChIKey: XIUZEIYKEBEXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-chloro-6-methoxy-2,3-dihydroinden-1-one
• Synonyms: 5-Chloro-6-methoxy-1-indanone; 5-氯-6-甲氧基-1-茚满酮

Database IDs

• CAS Number: 344305-70-0
• MDL Number: MFCD07784346
• PubChem SID: 162236367; 24882978
• PubChem CID: 10921476

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.2829294
• LogD (pH = 7.4): 2.2829294
• Log P: 2.2829294
• Molar Refractivity: 50.9937 cm^3
• Polarizability: 19.601706 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.08006
• H Acceptors: 2

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9ClO2

DETAILS

Sigma Aldrich - 638781

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of azaheterocycles via a palladium(II)-catalyzed ring-expansion reaction1
• Preparation of phenyldihydroindene hydroxy derivatives as dopamine receptor ligands2