1-(bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene

• ChemBase ID: 7307
• Molecular Formular: C8H5BrF4
• Molecular Mass: 257.0229128
• Monoisotopic Mass: 255.95107504
• SMILES: c1cc(c(c(c1)CBr)F)C(F)(F)F
• Canonical SMILES: BrCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H5BrF4/c9-4-5-2-1-3-6(7(5)10)8(11,12)13/h1-3H,4H2
• InChIKey: QBEHXDXQUVMEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 184970-25-0
• EC Number: 000-000-0
• MDL Number: MFCD00061172
• PubChem SID: 160970614; 24878266
• PubChem CID: 2737569

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: 16.293818 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C; 47-49°C; 58-62 °C(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(CF3)CH2Br

DETAILS

Sigma Aldrich - 538094

Packaging
1 g in glass bottle