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

• ChemBase ID: 7308
• Molecular Formular: C8H5BrF4
• Molecular Mass: 257.0229128
• Monoisotopic Mass: 255.95107504
• SMILES: c1c(c(cc(c1)CBr)C(F)(F)F)F
• Canonical SMILES: BrCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H5BrF4/c9-4-5-1-2-7(10)6(3-5)8(11,12)13/h1-3H,4H2
• InChIKey: JVQDTRQMKZMBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene
• Synonyms: alpha-Bromo-4-fluoro-3-(trifluoromethyl)toluene; 4-Fluoro-3-(trifluoromethyl)benzyl bromide; 4-(Bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene; 4-Fluoro-3-(trifluoromethyl)benzyl bromide; 4-Fluoro-3-(trifluoromethyl)benzyl bromide 98%; 4-氟-3-三氟甲基溴苄

Database IDs

• CAS Number: 184970-26-1
• EC Number: 000-000-0
• MDL Number: MFCD00061177
• PubChem SID: 160970615
• PubChem CID: 2737577

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: 16.29388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4815

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: 95+%; 97+%; 98%