1-bromo-4-butoxy-2,3-difluorobenzene

• ChemBase ID: 98408
• Molecular Formular: C10H11BrF2O
• Molecular Mass: 265.0945464
• Monoisotopic Mass: 263.99613341
• SMILES: O(c1c(c(c(cc1)Br)F)F)CCCC
• Canonical SMILES: CCCCOc1ccc(c(c1F)F)Br
• InChI: InChI=1S/C10H11BrF2O/c1-2-3-6-14-8-5-4-7(11)9(12)10(8)13/h4-5H,2-3,6H2,1H3
• InChIKey: VZOZRBSBWHDDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-butoxy-2,3-difluorobenzene
• IUPAC Traditional name: 1-bromo-4-butoxy-2,3-difluorobenzene
• Synonyms: 1-Bromo-4-butoxy-2,3-difluorobenzene; 4-Bromo-2,3-difluorophenyl butyl ether; 4-Butoxy-2,3-difluorobromobenzene 98%

Database IDs

• CAS Number: 247176-22-3
• MDL Number: MFCD07368020
• PubChem SID: 162084843
• PubChem CID: 17808716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.19363
• LogD (pH = 7.4): 4.19363
• Log P: 4.19363
• Molar Refractivity: 54.4504 cm^3
• Polarizability: 20.761375 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: 95+%