3-(trifluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 10321
• Molecular Formular: C7H4ClF3O3S
• Molecular Mass: 260.6180696
• Monoisotopic Mass: 259.95217733
• SMILES: c1cc(cc(c1)S(=O)(=O)Cl)OC(F)(F)F
• Canonical SMILES: FC(Oc1cccc(c1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-2-5(4-6)14-7(9,10)11/h1-4H
• InChIKey: DODDSXTWDSJCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(trifluoromethoxy)benzenesulfonyl chloride
• Synonyms: 3-(Chlorosulphonyl)-alpha; alpha,alpha-trifluoroanisole; 3-(Trifluoromethoxy)benzenesulphonyl chloride 97%; 3-(Trifluoromethoxy)benzenesulfonyl chloride; 3-(Trifluoromethoxy)benzenesulfonyl chloride; 3-(三氟甲氧基)苯磺酰氯

Database IDs

• CAS Number: 220227-84-9
• MDL Number: MFCD01091016
• PubChem SID: 24880995; 160973628
• PubChem CID: 2777218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3506603
• LogD (pH = 7.4): 3.3506603
• Log P: 3.3506603
• Molar Refractivity: 43.3225 cm^3
• Polarizability: 18.658888 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229-230 °C(lit.); 229-230°C; 73-74°C/0.7mm; 73-74°C/0.7mm
• Flash Point: >110 °C; >230 °F
• Density: 1.53; 1.530 g/mL at 25 °C(lit.)
• Refractive Index: 1.4754; n20/D 1.4760(lit.)
• Hydrophobicity(logP): 1.198

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 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: 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%; 97%; 98%
• Linear Formula: CF3OC6H4SO2Cl

DETAILS

Sigma Aldrich - 579505

Packaging
1 g in glass bottle