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

• ChemBase ID: 9308
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: c1ccc(c(c1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
• InChIKey: TXVVVEUSVBLDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-2-(trifluoromethyl)benzene
• Synonyms: alpha'-Bromo-alpha,alpha,alpha-trifluoro-o-xylene; 1-(Bromomethyl)-2-(trifluoromethyl)benzene; 2-(Trifluoromethyl)benzyl bromide 98%; 2-(Trifluoromethyl)benzyl bromide; α′-Bromo-α,α,α-trifluoro-o-xylene; 2-(Trifluoromethyl)benzyl bromide; α′-溴-α,α,α-三氟邻二甲苯; 2-(三氟甲基)溴苄

Database IDs

• CAS Number: 395-44-8
• EC Number: 206-901-7
• MDL Number: MFCD00013558
• Beilstein Number: 2256977
• PubChem SID: 24855277; 160972615
• PubChem CID: 123057

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6238317
• LogD (pH = 7.4): 3.6238317
• Log P: 3.6238317
• Molar Refractivity: 44.8821 cm^3
• Polarizability: 16.325603 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30°C; 34-35°C
• Boiling Point: 70-72°C/7mm; 71-72°C/7.5mm; 72 °C/7.5 mmHg(lit.)
• Flash Point: 181.4 °F; 83 °C; 83°C; 83°C(181°F)
• Density: 1.571; 1.571 g/mL at 25 °C(lit.)
• Refractive Index: 1.494; 1.4990; n20/D 1.494(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory; IRRITANT, LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 96%; 97%; 97+%; 98%
• Linear Formula: CF3C6H4CH2Br

DETAILS

Sigma Aldrich - 254967

Packaging
1, 5 g in glass bottle

REFERENCES

• Has been used to protect a carbohydrate OH as its 2-(trifluoromethyl)benzyl ether (NaH/DMF). The group is stable to NBS bromination, but can be hydrogenolyzed quantitatively: Tetrahedron Lett., 38, 7833 (1997).