5-bromo-1-(propan-2-yloxy)-2,3-dihydro-1H-indene

• ChemBase ID: 266139
• Molecular Formular: C12H15BrO
• Molecular Mass: 255.1509
• Monoisotopic Mass: 254.0306271
• SMILES: c12c(cc(cc2)Br)CCC1OC(C)C
• Canonical SMILES: CC(OC1CCc2c1ccc(c2)Br)C
• InChI: InChI=1S/C12H15BrO/c1-8(2)14-12-6-3-9-7-10(13)4-5-11(9)12/h4-5,7-8,12H,3,6H2,1-2H3
• InChIKey: AVUQWQCTLHMHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(propan-2-yloxy)-2,3-dihydro-1H-indene
• IUPAC Traditional name: 5-bromo-1-isopropoxy-2,3-dihydro-1H-indene
• Synonyms: 5-bromo-1-(propan-2-yloxy)-2,3-dihydro-1H-indene

Database IDs

• MDL Number: MFCD15209597
• PubChem SID: 164322049
• PubChem CID: 47002601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9353824
• LogD (pH = 7.4): 3.9353824
• Log P: 3.9353824
• Molar Refractivity: 61.9961 cm^3
• Polarizability: 23.981705 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.915

Product Information

• Purity: 95%