3,5-bis(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 9501
• Molecular Formular: C8H3ClF6O2S
• Molecular Mass: 312.6166392
• Monoisotopic Mass: 311.94464734
• SMILES: c1(cc(cc(c1)S(=O)(=O)Cl)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)S(=O)(=O)Cl)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H3ClF6O2S/c9-18(16,17)6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
• InChIKey: BTRCVKADYDVSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 3,5-Bis(trifluoromethyl)benzenesulfonyl chloride; 3,5-Bis(trifluoromethyl)benzenesulphonyl chloride 97%; 3,5-di(trifluoromethyl)benzene-1-sulfonyl chloride; 3,5-Bis(trifluoromethyl)benzenesulfonyl chloride; 3,5-Ditrifluoromethylbenzenesulfonyl chloride; 3,5-Bis(trifluoromethyl)benzene-1-sulfonyl chloride; 3,5-双(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 39234-86-1
• EC Number: 254-371-0
• MDL Number: MFCD00014725
• Beilstein Number: 3621218
• PubChem SID: 160972808; 24874077
• PubChem CID: 520945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6752458
• LogD (pH = 7.4): 3.6752458
• Log P: 3.6752458
• Molar Refractivity: 52.1996 cm^3
• Polarizability: 19.579166 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.); 34-38°C; 35-36°C
• Boiling Point: 70°C/2mm
• Flash Point: 108 °C; 226.4 °F

Safety Information

• Storage Warning: Corrosive/Hygroscopic; HYGROSCOPIC, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45; 26-36-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: (CF3)2C6H3SO2Cl

DETAILS

Sigma Aldrich - 519367

Packaging
1, 5 g in glass bottle