1-(3-bromophenoxy)-4-fluorobenzene

• ChemBase ID: 99808
• Molecular Formular: C12H8BrFO
• Molecular Mass: 267.0937232
• Monoisotopic Mass: 265.9742551
• SMILES: O(c1ccc(cc1)F)c1cc(ccc1)Br
• Canonical SMILES: Fc1ccc(cc1)Oc1cccc(c1)Br
• InChI: InChI=1S/C12H8BrFO/c13-9-2-1-3-12(8-9)15-11-6-4-10(14)5-7-11/h1-8H
• InChIKey: ADGMRCLDJLCOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenoxy)-4-fluorobenzene; 1-bromo-3-(4-fluorophenoxy)benzene
• IUPAC Traditional name: 1-(3-bromophenoxy)-4-fluorobenzene; 1-bromo-3-(4-fluorophenoxy)benzene
• Synonyms: 3-Bromo-4'-fluorodiphenyl ether 97%; 3-Bromo-4′-fluorodiphenyl ether; 3-溴-4′-氟二苯醚

Database IDs

• CAS Number: 50904-38-6
• MDL Number: MFCD00142589
• PubChem SID: 162086056; 24882792
• PubChem CID: 2778689

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3849874
• LogD (pH = 7.4): 4.3849874
• Log P: 4.3849874
• Molar Refractivity: 60.138 cm^3
• Polarizability: 23.11947 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37 °C
• Boiling Point: 220 °C/25 mmHg(lit.)
• Refractive Index: n20/D 1.5869

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-51/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: BrC6H4OC6H4F

DETAILS

Sigma Aldrich - 636606

Packaging
5 g in glass bottle