1,4-dibromo-2-(trifluoromethoxy)benzene

• ChemBase ID: 297076
• Molecular Formular: C7H3Br2F3O
• Molecular Mass: 319.9013296
• Monoisotopic Mass: 317.85027338
• SMILES: c1cc(c(cc1Br)OC(F)(F)F)Br
• Canonical SMILES: FC(Oc1cc(Br)ccc1Br)(F)F
• InChI: InChI=1S/C7H3Br2F3O/c8-4-1-2-5(9)6(3-4)13-7(10,11)12/h1-3H
• InChIKey: WVMFAEDJOGXROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1,4-dibromo-2-(trifluoromethoxy)benzene
• Synonyms: 1,4-Dibromo-2-(trifluoromethoxy)benzene, JRD; 1,4-二溴-2-(三氟甲氧基)苯, JRD

Database IDs

• MDL Number: MFCD00179335
• PubChem SID: 180682607
• PubChem CID: 46737654

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: 18.736858 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%