1-(bromomethyl)-3-(trifluoromethoxy)benzene

• ChemBase ID: 9150
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: c1cc(cc(c1)CBr)OC(F)(F)F
• Canonical SMILES: BrCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1-4H,5H2
• InChIKey: QSIVWRRHVXSDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-(trifluoromethoxy)benzene
• Synonyms: 3-(Trifluoromethoxy)benzyl bromide; 3-(Trifluoromethoxy)benzyl bromide 97%; 1-(bromomethyl)-3-(trifluoromethoxy)benzene; 3-(Trifluoromethoxy)benzyl bromide; alpha-Bromo-3-(trifluoromethoxy)toluene; 3-(三氟甲氧基)溴苄; 3-(三氟甲氧基)苯甲酰溴

Database IDs

• CAS Number: 159689-88-0
• MDL Number: MFCD00061271
• Beilstein Number: 8052203
• PubChem SID: 160972457; 24865605
• PubChem CID: 737176

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.177095
• LogD (pH = 7.4): 4.177095
• Log P: 4.177095
• Molar Refractivity: 41.9787 cm^3
• Polarizability: 17.13925 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178-180°C; 179 °C(lit.); 179°C
• Flash Point: 192.2 °F; 88°C(190°F); 89 °C
• Density: 1.572; 1.572 g/mL at 25 °C(lit.); 1.5838
• Refractive Index: 1.478; 1.4780; 1.4814; n20/D 1.478(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-28-36/37/39-45
• 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: CF3OC6H4CH2Br

DETAILS

Sigma Aldrich - 408891

Packaging
1, 5 g in glass bottle