1-bromo-3-propoxybenzene

• ChemBase ID: 261996
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1c(Br)cccc1OCCC
• Canonical SMILES: CCCOc1cccc(c1)Br
• InChI: InChI=1S/C9H11BrO/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6H2,1H3
• InChIKey: NJOUUFXWXTUITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-propoxybenzene
• IUPAC Traditional name: 1-bromo-3-propoxybenzene
• Synonyms: 1-bromo-3-propoxybenzene

Database IDs

• MDL Number: MFCD09944153
• PubChem SID: 164317906
• PubChem CID: 21995700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4636576
• LogD (pH = 7.4): 3.4636576
• Log P: 3.4636576
• Molar Refractivity: 49.4166 cm^3
• Polarizability: 19.282825 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.122

Product Information

• Purity: 95%