1-bromo-2-(trifluoromethoxy)benzene

• ChemBase ID: 6637
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: c1cccc(c1Br)OC(F)(F)F
• Canonical SMILES: Brc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C7H4BrF3O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
• InChIKey: ITYCJCVRPBLODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-(trifluoromethoxy)benzene
• Synonyms: 2-(Trifluoromethoxy)bromobenzene; 2-Bromo(trifluoromethoxy)benzene; 2-(Trifluoromethoxy)bromobenzene; 1-Bromo-2-(trifluoromethoxy)benzene; 2-Bromo-alpha,alpha,alpha-trifluoroanisole; 1-Bromo-2-(trifluoromethoxy)benzene; 2-Bromophenyl trifluoromethyl ether; 2-(Trifluoromethoxy)bromobenzene 99%; 1-Bromo-2-(trifluoromethoxy)benzene; 1-溴-2-(三氟甲氧基)苯

Database IDs

• CAS Number: 64115-88-4
• MDL Number: MFCD00040942
• Beilstein Number: 1947768
• PubChem SID: 160969944; 24879359
• PubChem CID: 2777266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.17311
• LogD (pH = 7.4): 4.17311
• Log P: 4.17311
• Molar Refractivity: 36.7511 cm^3
• Polarizability: 15.480809 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 265°C
• Boiling Point: 158-160 °C(lit.); 158-160°C; 158-160°C; 54-56°C/15mm
• Flash Point: 140 °F; 60 °C; 60°C; 60°C(140°F)
• Density: 1.62 g/mL at 25 °C(lit.); 1.632
• Refractive Index: 1.4638; 1.464; n20/D 1.464(lit.)
• Hydrophobicity(logP): 3.943

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: BrC6H4OCF3

DETAILS

Sigma Aldrich - 553891

Packaging
5 g in glass bottle