2,5-bis(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 22230
• Molecular Formular: C8H3ClF6O2S
• Molecular Mass: 312.6166392
• Monoisotopic Mass: 311.94464734
• SMILES: c1cc(c(cc1C(F)(F)F)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: ClS(=O)(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3ClF6O2S/c9-18(16,17)6-3-4(7(10,11)12)1-2-5(6)8(13,14)15/h1-3H
• InChIKey: KMEJLLXSUGLEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2,5-Bis(trifluoromethyl)benzenesulphonyl chloride; 2,5-Bis(trifluoromethyl)benzenesulfonyl chloride; 2,5-Bis(trifluoromethyl)benzenesulfonyl chloride; 2,5-双(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 351003-22-0
• EC Number: 000-000-0
• MDL Number: MFCD03094042
• PubChem SID: 24878954; 160985537
• PubChem CID: 2778257

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: 19.580381 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.); 59-63°C; 59-63°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Hygroscopic; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 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: 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 - 549002

Packaging
1, 5 g in glass bottle