1-[4-(bromomethyl)phenoxy]-4-fluorobenzene

• ChemBase ID: 93869
• Molecular Formular: C13H10BrFO
• Molecular Mass: 281.1203032
• Monoisotopic Mass: 279.98990516
• SMILES: O(c1ccc(cc1)F)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C13H10BrFO/c14-9-10-1-5-12(6-2-10)16-13-7-3-11(15)4-8-13/h1-8H,9H2
• InChIKey: OHSPHQZETPMLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(bromomethyl)phenoxy]-4-fluorobenzene
• IUPAC Traditional name: 1-[4-(bromomethyl)phenoxy]-4-fluorobenzene
• Synonyms: 1-(Bromomethyl)-4-(4-fluorophenoxy)benzene; 4-(Bromomethyl)-4'-fluorodiphenyl ether; 4-(4-Fluorophenoxy)benzyl bromide

Database IDs

• PubChem SID: 162104932
• PubChem CID: 22262630

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3889723
• LogD (pH = 7.4): 4.3889723
• Log P: 4.3889723
• Molar Refractivity: 65.3656 cm^3
• Polarizability: 24.843353 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive