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

• ChemBase ID: 7077
• Molecular Formular: C8H5BrF4
• Molecular Mass: 257.0229128
• Monoisotopic Mass: 255.95107504
• SMILES: c1c(cc(c(c1)CBr)C(F)(F)F)F
• Canonical SMILES: BrCc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H5BrF4/c9-4-5-1-2-6(10)3-7(5)8(11,12)13/h1-3H,4H2
• InChIKey: JMNOONULDANZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206860-48-2
• EC Number: 000-000-0
• MDL Number: MFCD00061176
• PubChem SID: 160970384; 24867280
• PubChem CID: 2737576

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: 16.294212 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141 °C(lit.); 141°C; 141°C
• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 1.665; 1.665 g/mL at 25 °C(lit.)
• Refractive Index: 1.4820; 1.4835; n20/D 1.482(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2927; UN1760
• German water hazard class: 3
• Hazard Class: 6.1; 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-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2927 6.1/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 436100

Packaging
1 g in glass bottle
250 mg in glass bottle