1-(5-bromopentyl)-4-methoxybenzene

• ChemBase ID: 91984
• Molecular Formular: C12H17BrO
• Molecular Mass: 257.16678
• Monoisotopic Mass: 256.04627716
• SMILES: BrCCCCCc1ccc(cc1)OC
• Canonical SMILES: BrCCCCCc1ccc(cc1)OC
• InChI: InChI=1S/C12H17BrO/c1-14-12-8-6-11(7-9-12)5-3-2-4-10-13/h6-9H,2-5,10H2,1H3
• InChIKey: INBIEXZCBBDGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopentyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(5-bromopentyl)-4-methoxybenzene
• Synonyms: 1-Bromo-5-(4-methoxyphenyl)pentane; 1-(5-Bromopent-1-yl)-4-methoxybenzene; 4-(5-Bromopent-1-yl)anisole

Database IDs

• CAS Number: 14469-84-2
• MDL Number: MFCD01075176
• PubChem SID: 162078682
• PubChem CID: 2735585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.210679
• LogD (pH = 7.4): 4.210679
• Log P: 4.210679
• Molar Refractivity: 63.9296 cm^3
• Polarizability: 24.588238 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-125°C/0.15mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive