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

• ChemBase ID: 99441
• Molecular Formular: C7H3BrF4O
• Molecular Mass: 258.9957328
• Monoisotopic Mass: 257.9303396
• SMILES: O(c1cc(c(cc1)F)Br)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C7H3BrF4O/c8-5-3-4(1-2-6(5)9)13-7(10,11)12/h1-3H
• InChIKey: VVVFPEJORKPEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-bromo-1-fluoro-4-(trifluoromethoxy)benzene
• Synonyms: 3-Bromo-4-fluorotrifluoroanisole; 2-Bromo-1-fluoro-4-(trifluoromethoxy)benzene; 3-Bromo-4-fluoro(trifluoromethoxy)benzene; 1-Bromo-2-fluoro-5-(trifluoromethoxy)benzene; 1-溴-2-氟-5-(三氟甲氧基)苯

Database IDs

• CAS Number: 286932-57-8
• MDL Number: MFCD02181186
• PubChem SID: 162085706
• PubChem CID: 25067359

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: 15.477524 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%