2-bromo-4-fluoro-1-(propan-2-yloxy)benzene

• ChemBase ID: 99619
• Molecular Formular: C9H10BrFO
• Molecular Mass: 233.0775032
• Monoisotopic Mass: 231.98990516
• SMILES: Fc1cc(c(cc1)OC(C)C)Br
• Canonical SMILES: CC(Oc1ccc(cc1Br)F)C
• InChI: InChI=1S/C9H10BrFO/c1-6(2)12-9-4-3-7(11)5-8(9)10/h3-6H,1-2H3
• InChIKey: HFSLIMXPHXLCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-(propan-2-yloxy)benzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-isopropoxybenzene
• Synonyms: 2-Bromo-4-fluoro-1-isopropoxybenzene; 2-(2-Bromo-4-fluorophenoxy)propane 98%

Database IDs

• CAS Number: 202865-79-0
• MDL Number: MFCD00070761
• PubChem SID: 162085882
• PubChem CID: 2773388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.500412
• LogD (pH = 7.4): 3.500412
• Log P: 3.500412
• Molar Refractivity: 49.5278 cm^3
• Polarizability: 19.10445 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant