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

• ChemBase ID: 7414
• Molecular Formular: C8H5BrF4
• Molecular Mass: 257.0229128
• Monoisotopic Mass: 255.95107504
• SMILES: c1c(cc(c(c1)CBr)F)C(F)(F)F
• Canonical SMILES: BrCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C8H5BrF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h1-3H,4H2
• InChIKey: MQUCRCQNRDHRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 239087-07-1
• MDL Number: MFCD00061173
• PubChem SID: 160970721
• PubChem CID: 2737570

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: 16.294138 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C; 28-30°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• 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%