1-bromo-2-butoxybenzene

• ChemBase ID: 259421
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1(c(OCCCC)cccc1)Br
• Canonical SMILES: CCCCOc1ccccc1Br
• InChI: InChI=1S/C10H13BrO/c1-2-3-8-12-10-7-5-4-6-9(10)11/h4-7H,2-3,8H2,1H3
• InChIKey: HFEFLNNDSLOUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-butoxybenzene
• IUPAC Traditional name: 1-bromo-2-butoxybenzene
• Synonyms: 1-bromo-2-butoxybenzene

Database IDs

• MDL Number: MFCD09942935
• PubChem SID: 164315331
• PubChem CID: 19008126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9082263
• LogD (pH = 7.4): 3.9082263
• Log P: 3.9082263
• Molar Refractivity: 54.0176 cm^3
• Polarizability: 21.11193 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.421

Product Information

• Purity: 95%