4-fluorobenzene-1-sulfonyl isocyanate

• ChemBase ID: 147302
• Molecular Formular: C7H4FNO3S
• Molecular Mass: 201.1749632
• Monoisotopic Mass: 200.98959221
• SMILES: c1cc(ccc1F)S(=O)(=O)N=C=O
• Canonical SMILES: O=C=NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C7H4FNO3S/c8-6-1-3-7(4-2-6)13(11,12)9-5-10/h1-4H
• InChIKey: FHMRJRSOWRCSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-sulfonyl isocyanate
• IUPAC Traditional name: 4-fluorobenzenesulfonyl isocyanate
• Synonyms: 4-Fluorobenzenesulfonyl isocyanate; 4-氟苯磺酰基异氰酸酯

Database IDs

• CAS Number: 3895-25-8
• MDL Number: MFCD00673073
• PubChem SID: 162241492; 24870785
• PubChem CID: 2733374

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0224762
• LogD (pH = 7.4): 1.0224762
• Log P: 1.0224762
• Molar Refractivity: 41.7738 cm^3
• Polarizability: 16.69239 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-38 °C(lit.)
• Boiling Point: 63 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• 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 3261 8/PG 1

Product Information

• Purity: 95%
• Linear Formula: FC6H4SO2NCO

DETAILS

Sigma Aldrich - 472166

Packaging
2 g in glass bottle
500 mg in glass bottle