3-(difluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 94798
• Molecular Formular: C7H5ClF2O3S
• Molecular Mass: 242.6276064
• Monoisotopic Mass: 241.96159914
• SMILES: O(c1cccc(c1)S(=O)(=O)Cl)C(F)F
• Canonical SMILES: FC(Oc1cccc(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H5ClF2O3S/c8-14(11,12)6-3-1-2-5(4-6)13-7(9)10/h1-4,7H
• InChIKey: VKSMJFRQQMGYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(difluoromethoxy)benzenesulfonyl chloride
• Synonyms: 3-(Difluoromethoxy)benzenesulfonyl chloride; 3-(Difluoromethoxy)benzenesulphonyl chloride; 3-(Difluoromethoxy)benzenesulfonyl chloride; 3-(二氟甲氧基)苯磺酰氯

Database IDs

• CAS Number: 351003-38-8
• MDL Number: MFCD03094157
• PubChem SID: 24879397; 162081452
• PubChem CID: 2778226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6886358
• LogD (pH = 7.4): 2.6886358
• Log P: 2.6886358
• Molar Refractivity: 46.7243 cm^3
• Polarizability: 18.704605 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 233-234 °C(lit.); 233-234°C
• Flash Point: 206.6 °F; 97 °C; 97.8°C
• Density: 1.509; 1.509 g/mL at 25 °C(lit.)
• Refractive Index: 1.5100; n20/D 1.5100(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-36/37/39-45
• 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: 97%
• Linear Formula: F2CHOC6H4SO2Cl

DETAILS

Sigma Aldrich - 554405

Packaging
1, 5 g in glass bottle