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

• ChemBase ID: 9306
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: c1cc(cc(c1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
• InChIKey: MYYYZNVAUZVXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-(trifluoromethyl)benzene
• Synonyms: alpha'-Bromo-alpha,alpha,alpha-trifluoro-m-xylene; 3-(Bromomethyl)benzotrifluoride; 1-(Bromomethyl)-3-(trifluoromethyl)benzene; 3-(Trifluoromethyl)benzyl bromide 98%; 3-(Trifluoromethyl)benzyl bromide; α′-Bromo-α,α,α-trifluoro-m-xylene; 3-(Trifluoromethyl)benzyl bromide; α'-Bromo-α,α,α-trifluoro-m-xylene; 3-(Bromomethyl)-1-(trifluoromethyl)benzene; 3-(Trifluoromethyl)benzyl Bromide; m-(Trifluoromethyl)benzyl Bromide; 1-(Bromomethyl)-3-(trifluoromethyl)benzene; 3-(三氟甲基)苯甲酰溴; α′-溴-α,α,α-三氟间二甲苯; 3-(三氟甲基)溴苄

Database IDs

• CAS Number: 402-23-3
• EC Number: 206-938-9
• MDL Number: MFCD00000395
• Beilstein Number: 743243
• PubChem SID: 24857473; 160972613
• PubChem CID: 123061

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: 16.32559 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-69°C/4mm; 69 °C/4 mmHg(lit.); 69°C/4mm
• Flash Point: 190.4 °F; 87°C; 87°C(188°F); 88 °C
• Density: 1.565; 1.565 g/mL at 25 °C(lit.)
• Refractive Index: 1.492; 1.4920; n20/D 1.492(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• 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-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 3265 8/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 290556

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - T791190

Used in the preparation of 1-benzylazetidine-3-carboxylic acid derivatives as agonists and antagonists of the S1P5 receptor.

REFERENCES

• Fujiwara., et al.: J. Biol. Chem., 282, 2374 (2007)