1,3-dibromo-5-(trifluoromethoxy)benzene

• ChemBase ID: 94941
• Molecular Formular: C7H3Br2F3O
• Molecular Mass: 319.9013296
• Monoisotopic Mass: 317.85027338
• SMILES: Brc1cc(cc(c1)OC(F)(F)F)Br
• Canonical SMILES: FC(Oc1cc(Br)cc(c1)Br)(F)F
• InChI: InChI=1S/C7H3Br2F3O/c8-4-1-5(9)3-6(2-4)13-7(10,11)12/h1-3H
• InChIKey: UKHOUWWEEAOCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1,3-dibromo-5-(trifluoromethoxy)benzene
• Synonyms: 1,3-Dibromo-5-(trifluoromethoxy)benzene; 1,3-Dibromo-5-(trifluoromethoxy)benzene; 1,3-二溴-5-(三氟甲氧基)苯

Database IDs

• CAS Number: 207226-31-1
• MDL Number: MFCD00075280
• PubChem SID: 24861219; 162081594
• PubChem CID: 2761179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9418626
• LogD (pH = 7.4): 4.9418626
• Log P: 4.9418626
• Molar Refractivity: 44.3739 cm^3
• Polarizability: 18.731144 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85 °C/20 mmHg(lit.); 83-85°C/20mm
• Flash Point: >113 °C; >235.4 °F; 113°C
• Density: 1.928
• Refractive Index: n20/D 1.508(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: Br2C6H3OCF3

DETAILS

Sigma Aldrich - 343951

Packaging
1 g in glass bottle