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

• ChemBase ID: 64640
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c12c(C(=O)CC2)ccc(c1Br)OC
• Canonical SMILES: COc1ccc2c(c1Br)CCC2=O
• InChI: InChI=1S/C10H9BrO2/c1-13-9-5-3-6-7(10(9)11)2-4-8(6)12/h3,5H,2,4H2,1H3
• InChIKey: ZVBMFHJZYVGNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-bromo-5-methoxy-2,3-dihydroinden-1-one
• Synonyms: 4-Bromo-2,3-dihydro-5-methoxyinden-1-one; 4-Bromo-5-methoxy-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 436803-36-0
• MDL Number: MFCD09878706
• PubChem SID: 162030379
• PubChem CID: 37818987

CALCULATED PROPERTIES

• Acid pKa: 15.819578
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4476373
• LogD (pH = 7.4): 2.4476373
• Log P: 2.4476373
• Molar Refractivity: 53.8117 cm^3
• Polarizability: 20.541424 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%