1-(3-bromoprop-1-yn-1-yl)-4-methoxybenzene

• ChemBase ID: 116900
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C(#CCBr)c1ccc(cc1)OC
• Canonical SMILES: BrCC#Cc1ccc(cc1)OC
• InChI: InChI=1S/C10H9BrO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,8H2,1H3
• InChIKey: LZRMMEKWZYQTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromoprop-1-yn-1-yl)-4-methoxybenzene
• IUPAC Traditional name: 1-(3-bromoprop-1-yn-1-yl)-4-methoxybenzene
• Synonyms: 1-(3-bromoprop-1-yn-1-yl)-4-methoxybenzene

Database IDs

• MDL Number: MFCD16653123
• PubChem SID: 162101750
• PubChem CID: 10846808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.062156
• LogD (pH = 7.4): 3.062156
• Log P: 3.062156
• Molar Refractivity: 51.0035 cm^3
• Polarizability: 19.93176 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.54

Product Information

• Purity: 95+%