2-bromo-6-methoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 51497
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c12C(=O)C(Cc1ccc(c2)OC)Br
• Canonical SMILES: COc1ccc2c(c1)C(=O)C(C2)Br
• InChI: InChI=1S/C10H9BrO2/c1-13-7-3-2-6-4-9(11)10(12)8(6)5-7/h2-3,5,9H,4H2,1H3
• InChIKey: VTTUAPDDJQOXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-bromo-6-methoxy-2,3-dihydroinden-1-one
• Synonyms: 2-Bromo-6-methoxy-1-indanone

Database IDs

• CAS Number: 62015-79-6
• MDL Number: MFCD02258470
• PubChem SID: 162056260
• PubChem CID: 11096748

CALCULATED PROPERTIES

• Acid pKa: 15.415165
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3479059
• LogD (pH = 7.4): 2.3479059
• Log P: 2.3479059
• Molar Refractivity: 53.7156 cm^3
• Polarizability: 20.4485 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 63 °C; 62-63°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%