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

• ChemBase ID: 7639
• Molecular Formular: C8H5BrF4
• Molecular Mass: 257.0229128
• Monoisotopic Mass: 255.95107504
• SMILES: c1ccc(c(c1C(F)(F)F)CBr)F
• Canonical SMILES: BrCc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C8H5BrF4/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
• InChIKey: RINUERVPFANASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-6-(trifluoromethyl)benzyl bromide; 2-Fluoro-6-(trifluoromethyl)benzyl bromide; 2-Fluoro-6-(trifluoromethyl)benzyl bromide 98%; 2-(BroMoMethyl)-1-fluoro-3-(trifluoroMethyl)benzene; alpha-Bromo-2-fluoro-6-(trifluoromethyl)toluene; 2-氟-6-(三氟甲基)溴苄; 2-氟-6-(三氟甲基)苯甲基溴

Database IDs

• CAS Number: 239087-08-2
• EC Number: 000-000-0
• MDL Number: MFCD00082477
• PubChem SID: 24878413; 160970946
• PubChem CID: 2737573

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: 16.294151 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C; 38-42 °C(lit.); 43-45°C; 43-45°C
• Flash Point: 107 °C; 224.6 °F

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-36/37/39
• 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 1759 8/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 539627

Packaging
1, 5 g in glass bottle