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

• ChemBase ID: 9299
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: c1c(ccc(c1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
• InChIKey: IKSNDOVDVVPSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-(trifluoromethyl)benzene
• Synonyms: 4-(Trifluoromethyl)benzyl bromide; 1-(Bromomethyl)-4-(trifluoromethyl)benzene; 4-(Bromomethyl)benzotrifluoride; 4-(Trifluoromethyl)benzyl bromide 98%; α′-Bromo-α,α,α-trifluoro-p-xylene; 4-(Trifluoromethyl)benzyl bromide; alpha'-Bromo-alpha,alpha,alpha-trifluoro-p-xylene; 1-(bromomethyl)-4-(trifluoromethyl)benzene; α′-溴-α,α,α-三氟对二甲苯; 4-(溴甲基)三氟甲苯; 4-(三氟甲基)溴苄; 4-(三氟甲基)苄基溴

Database IDs

• CAS Number: 697-73-4; 402-49-3
• EC Number: 206-947-8
• MDL Number: MFCD00000403
• Beilstein Number: 638980
• PubChem SID: 24857474; 160972606
• PubChem CID: 123062

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

• Melting Point: 16 - 18°C; 29-33 °C(lit.); 29-33°C; 30-31°C
• Boiling Point: 65-66°C/5mm; 65-66°C/5mm; 65-69 °C/5 mmHg(lit.)
• Flash Point: 88°C; 88°C(190°F)
• Density: 1.546; 1.546 g/mL at 25 °C(lit.)
• Refractive Index: 1.484; 1.4904; 1.4915; n20/D 1.484(lit.)
• Hydrophobicity(logP): 3.807

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive; IRRITANT, LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; 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: 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: 95%; 97%; 98%
• Linear Formula: CF3C6H4CH2Br

DETAILS

Sigma Aldrich - 290564

Packaging
1, 5, 25 g in glass bottle