1-bromo-4-butoxybenzene

• ChemBase ID: 79435
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: Brc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)Br
• InChI: InChI=1S/C10H13BrO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
• InChIKey: BOUVKHWPQNEXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-butoxybenzene
• IUPAC Traditional name: 1-bromo-4-butoxybenzene
• Synonyms: 1-Bromo-4-butoxybenzene; 4-Bromophenyl (but-1-yl) ether; 4-Butoxybromobenzene; 1-bromo-4-butoxybenzene

Database IDs

• CAS Number: 39969-57-8
• MDL Number: MFCD00037100
• PubChem SID: 162044198
• PubChem CID: 142395

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: 21.10453 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%