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

• ChemBase ID: 93891
• Molecular Formular: C8H5BrF4O
• Molecular Mass: 273.0223128
• Monoisotopic Mass: 271.94598966
• SMILES: BrCc1cc(ccc1F)OC(F)(F)F
• Canonical SMILES: BrCc1cc(ccc1F)OC(F)(F)F
• InChI: InChI=1S/C8H5BrF4O/c9-4-5-3-6(1-2-7(5)10)14-8(11,12)13/h1-3H,4H2
• InChIKey: KOISGBFWQAPLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-fluoro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-(bromomethyl)-1-fluoro-4-(trifluoromethoxy)benzene
• Synonyms: 2-Fluoro-5-(trifluoromethoxy)benzyl bromide; 1-(Bromomethyl)-2-fluoro-5-(trifluoromethoxy)benzene; 2-Fluoro-5-(trifluoromethoxy)benzyl bromide; 2-氟-5-(三氟甲氧基)苄基溴

Database IDs

• CAS Number: 86256-24-8
• MDL Number: MFCD04115890
• PubChem SID: 162080546
• PubChem CID: 2783326

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3197966
• LogD (pH = 7.4): 4.3197966
• Log P: 4.3197966
• Molar Refractivity: 42.1951 cm^3
• Polarizability: 17.11644 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4660

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%