1-(bromomethyl)-3-(4-fluorophenoxy)benzene

• ChemBase ID: 9657
• Molecular Formular: C13H10BrFO
• Molecular Mass: 281.1203032
• Monoisotopic Mass: 279.98990516
• SMILES: c1cc(cc(c1)CBr)Oc1ccc(cc1)F
• Canonical SMILES: BrCc1cccc(c1)Oc1ccc(cc1)F
• InChI: InChI=1S/C13H10BrFO/c14-9-10-2-1-3-13(8-10)16-12-6-4-11(15)5-7-12/h1-8H,9H2
• InChIKey: JGFSTQUUDSBQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(4-fluorophenoxy)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-(4-fluorophenoxy)benzene
• Synonyms: 3-(Bromomethyl)-4'-fluorodiphenyl ether; 3-(4-Fluorophenoxy)benzyl bromide

Database IDs

• CAS Number: 65295-58-1
• MDL Number: MFCD00059915
• PubChem SID: 160972964
• PubChem CID: 2737456

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: 24.843378 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160°C/2mm

Safety Information

• Storage Warning: IRRITANT; Toxic/Lachrymatory
• TSCA Listed: false