4-bromo-2-fluoro-1-(trifluoromethoxy)benzene

• ChemBase ID: 70727
• Molecular Formular: C7H3BrF4O
• Molecular Mass: 258.9957328
• Monoisotopic Mass: 257.9303396
• SMILES: c1(cc(c(cc1)OC(F)(F)F)F)Br
• Canonical SMILES: Brc1ccc(c(c1)F)OC(F)(F)F
• InChI: InChI=1S/C7H3BrF4O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H
• InChIKey: SBSFDYRKNUCGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-(trifluoromethoxy)benzene
• Synonyms: 1-Bromo-3-fluoro-4-(trifluoromethoxy)benzene; 4-Bromo-alpha,alpha,alpha,2-tetrafluoroanisole; 4-Bromo-2-fluorophenyl trifluoromethyl ether; 4-Bromo-2-fluoro-1-(trifluoromethoxy)benzene 97%; 4-Bromo-2-fluoro-1-(trifluoromethoxy)benzene; 1-Bromo-3-fluoro-4-(trifluoromethoxy)benzene; 4-Bromo-2-fluoro-1-(trifluoromethoxy)benzene; 4-溴--2-氟-1-(三氟甲氧基)苯

Database IDs

• CAS Number: 105529-58-6
• EC Number: None
• MDL Number: MFCD01861132
• PubChem SID: 162036440
• PubChem CID: 2782217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.315812
• LogD (pH = 7.4): 4.315812
• Log P: 4.315812
• Molar Refractivity: 36.9675 cm^3
• Polarizability: 15.471952 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%