1-bromo-3-(trifluoromethoxy)benzene

• ChemBase ID: 6636
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: O(C(F)(F)F)c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H4BrF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
• InChIKey: WVUDHWBCPSXAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-3-(trifluoromethoxy)benzene
• Synonyms: 1-Bromo-3-(trifluoromethoxy)benzene; 3-(Trifluoromethoxy)bromobenzene 99%; 1-Bromo-3-(trifluoromethoxy)benzene; 3-(Trifluoromethoxy)bromobenzene; 1-溴-3-(三氟甲氧基)苯

Database IDs

• CAS Number: 2252-44-0
• MDL Number: MFCD00040943
• Beilstein Number: 1945938
• PubChem SID: 24861214; 160969943
• PubChem CID: 519964

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: 15.474741 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-158°C; 156-158°C
• Flash Point: 145.4 °F; 62°C(143°F); 63 °C; 63°C
• Density: 1.62; 1.62 g/mL at 25 °C(lit.); 1.620
• Refractive Index: 1.462; 1.4620; n20/D 1.462(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: BrC6H4OCF3

DETAILS

Sigma Aldrich - 343870

Packaging
5 g in ampule