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

• ChemBase ID: 75731
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: O=C1CC(c2ccccc12)Br
• Canonical SMILES: O=C1CC(c2c1cccc2)Br
• InChI: InChI=1S/C9H7BrO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5H2
• InChIKey: BSAIUCUXHVGXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-bromo-2,3-dihydroinden-1-one
• Synonyms: 3-Bromo-1-indanone; 3-Bromo-2,3-dihydro-1H-inden-1-one; 3-Bromo-2,3-dihydro-1-oxo-1H-indene; 3-Bromoindan-1-one

Database IDs

• CAS Number: 40774-41-2
• MDL Number: MFCD09800595
• PubChem SID: 162040649
• PubChem CID: 11745912

CALCULATED PROPERTIES

• Acid pKa: 15.09619
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3017395
• LogD (pH = 7.4): 2.3017395
• Log P: 2.3017395
• Molar Refractivity: 47.1217 cm^3
• Polarizability: 17.884184 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 95+%