1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 7567
• Molecular Formular: C8H5BrF4
• Molecular Mass: 257.0229128
• Monoisotopic Mass: 255.95107504
• SMILES: c1(cc(cc(c1)CBr)F)C(F)(F)F
• Canonical SMILES: BrCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5BrF4/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
• InChIKey: LCVWAXYGYMZJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene
• Synonyms: 3-Fluoro-5-(trifluoromethyl)benzyl bromide; 3-Fluoro-5-(trifluoromethyl)benzyl bromide 98%; alpha-Bromo-3-fluoro-5-(trifluoromethyl)toluene; 3-Fluoro-5-(trifluoromethyl)benzyl bromide; 3-氟-5-(三氟甲基)苯甲酰溴

Database IDs

• CAS Number: 239087-09-3
• EC Number: 000-000-0
• MDL Number: MFCD00061175
• PubChem SID: 160970874
• PubChem CID: 2737575

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7665336
• LogD (pH = 7.4): 3.7665336
• Log P: 3.7665336
• Molar Refractivity: 45.0985 cm^3
• Polarizability: 16.29419 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43°C/1mm; 43°C/1mm
• Refractive Index: 1.476; 1.4760

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%