5-bromo-2,3-dihydro-1H-inden-2-yl acetate

• ChemBase ID: 814627
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: O(C(=O)C)C1Cc2ccc(cc2C1)Br
• Canonical SMILES: CC(=O)OC1Cc2c(C1)ccc(c2)Br
• InChI: InChI=1S/C11H11BrO2/c1-7(13)14-11-5-8-2-3-10(12)4-9(8)6-11/h2-4,11H,5-6H2,1H3
• InChIKey: XMLOFGGLMITAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-inden-2-yl acetate
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1H-inden-2-yl acetate
• Synonyms: 5-bromo-2,3-dihydro-1H-inden-2-yl acetate

Database IDs

• CAS Number: 862135-60-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.804091
• LogD (pH = 7.4): 2.804091
• Log P: 2.804091
• Molar Refractivity: 57.383 cm^3
• Polarizability: 22.380224 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%