4-(fluorosulfonyl)benzoyl chloride

• ChemBase ID: 149974
• Molecular Formular: C7H4ClFO3S
• Molecular Mass: 222.6212632
• Monoisotopic Mass: 221.95537089
• SMILES: c1cc(ccc1C(=O)Cl)S(=O)(=O)F
• Canonical SMILES: ClC(=O)c1ccc(cc1)S(=O)(=O)F
• InChI: InChI=1S/C7H4ClFO3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H
• InChIKey: JMTAYFNTRRLWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(fluorosulfonyl)benzoyl chloride
• IUPAC Traditional name: 4-(fluorosulfonyl)benzoyl chloride
• Synonyms: 4-(Fluorosulfonyl)benzoyl chloride; 4-(氟磺酰)苯酰氯

Database IDs

• CAS Number: 402-55-1
• EC Number: 206-949-9
• MDL Number: MFCD00007419
• PubChem SID: 162244136; 24848279
• PubChem CID: 97628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8228722
• LogD (pH = 7.4): 1.8228722
• Log P: 1.8228722
• Molar Refractivity: 46.7319 cm^3
• Polarizability: 18.191835 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48 °C(lit.)
• Boiling Point: 96-97 °C/0.7 mmHg(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-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: 90%
• Grade: technical grade
• Linear Formula: FSO2C6H4COCl

DETAILS

Sigma Aldrich - 136387

Packaging
1 g in glass bottle