4-bromo-2-(trifluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 6641
• Molecular Formular: C7H3BrClF3O3S
• Molecular Mass: 339.5141296
• Monoisotopic Mass: 337.8626893
• SMILES: c1cc(cc(c1S(=O)(=O)Cl)OC(F)(F)F)Br
• Canonical SMILES: FC(Oc1cc(Br)ccc1S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C7H3BrClF3O3S/c8-4-1-2-6(16(9,13)14)5(3-4)15-7(10,11)12/h1-3H
• InChIKey: ZZCIRIWJHAZTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2-(trifluoromethoxy)benzenesulfonyl chloride
• Synonyms: 4-Bromo-2-(trifluoromethoxy)benzenesulfonyl chloride; 4-Bromo-2-(trifluoromethoxy)benzenesulfonyl chloride; 4-Bromo-2-(trifluoromethoxy)benzenesulphonyl chloride 97%; 4-bromo-2-(trifluoromethoxy)benzene-1-sulfonyl chloride; 4-溴-2-(三氟甲氧基)苯磺酰氯

Database IDs

• CAS Number: 175278-14-5
• MDL Number: MFCD00179336
• PubChem SID: 160969948; 24878648
• PubChem CID: 2736421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.119413
• LogD (pH = 7.4): 4.119413
• Log P: 4.119413
• Molar Refractivity: 50.9453 cm^3
• Polarizability: 21.872824 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255-256 °C(lit.); 86-88°C/0.2mm
• Flash Point: 110 °C; 230 °F
• Density: 1.85 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 9-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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: 95%; 96%; 97%
• Linear Formula: CF3OC6H3(Br)SO2Cl

DETAILS

Sigma Aldrich - 542954

Packaging
1 g in glass bottle