5-bromo-4-methoxy-7-methyl-2,3-dihydro-1H-indene

• ChemBase ID: 79373
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: Brc1cc(c2c(c1OC)CCC2)C
• Canonical SMILES: COc1c(Br)cc(c2c1CCC2)C
• InChI: InChI=1S/C11H13BrO/c1-7-6-10(12)11(13-2)9-5-3-4-8(7)9/h6H,3-5H2,1-2H3
• InChIKey: IKBZAUYPBWFMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxy-7-methyl-2,3-dihydro-1H-indene
• IUPAC Traditional name: 5-bromo-4-methoxy-7-methyl-2,3-dihydro-1H-indene
• Synonyms: 5-bromo-4-methoxy-7-methylindane

Database IDs

• CAS Number: 175136-09-1
• MDL Number: MFCD00173680
• PubChem SID: 162044136
• PubChem CID: 2775017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.105434
• LogD (pH = 7.4): 4.105434
• Log P: 4.105434
• Molar Refractivity: 58.0664 cm^3
• Polarizability: 22.009848 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%