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

• ChemBase ID: 140841
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: COc1ccc2c(c1Cl)CCC2=O
• Canonical SMILES: COc1ccc2c(c1Cl)CCC2=O
• InChI: InChI=1S/C10H9ClO2/c1-13-9-5-3-6-7(10(9)11)2-4-8(6)12/h3,5H,2,4H2,1H3
• InChIKey: RNDMOLOBKVJEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-chloro-5-methoxy-2,3-dihydroinden-1-one
• Synonyms: 4-Chloro-5-methoxy-1-indanone; 4-氯-5-甲氧基-1-茚满酮

Database IDs

• CAS Number: 944109-65-3
• MDL Number: MFCD09836228
• PubChem SID: 162235079
• PubChem CID: 24778124

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2829294
• LogD (pH = 7.4): 2.2829294
• Log P: 2.2829294
• Molar Refractivity: 50.9937 cm^3
• Polarizability: 19.60172 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.741428
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 124-128 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 685542

Packaging
1 g in glass bottle