3-cyano-4-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 10395
• Molecular Formular: C7H3ClFNO2S
• Molecular Mass: 219.6206232
• Monoisotopic Mass: 218.95570524
• SMILES: c1c(c(cc(c1)S(=O)(=O)Cl)C#N)F
• Canonical SMILES: N#Cc1cc(ccc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClFNO2S/c8-13(11,12)6-1-2-7(9)5(3-6)4-10/h1-3H
• InChIKey: KDVZADPGGPBAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-cyano-4-fluorobenzenesulfonyl chloride
• Synonyms: 5-(Chlorosulphonyl)-2-fluorobenzonitrile; 3-Cyano-4-fluorobenzenesulphonyl chloride 98%; 4-Fluoro-3-cyanobenzenesulfonyl chloride; 3-Cyano-4-fluorobenzenesulfonyl chloride; 3-cyano-4-fluorobenzene-1-sulfonyl chloride; 3-Cyano-4-fluorobenzenesulfonyl chloride; 3-氰基-4-氟苯磺酰氯

Database IDs

• CAS Number: 351003-23-1
• EC Number: 000-000-0
• MDL Number: MFCD03093760
• PubChem SID: 24878961; 160973702
• PubChem CID: 2778908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.918347
• LogD (pH = 7.4): 1.918347
• Log P: 1.918347
• Molar Refractivity: 46.1902 cm^3
• Polarizability: 18.081644 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 67-70 °C(lit.); 67-70°C; 67-70°C
• Hydrophobicity(logP): -0.254

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• 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
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: 95%; 97%; 98%
• Linear Formula: FC6H3(CN)SO2Cl

DETAILS

Sigma Aldrich - 549088

Packaging
1, 5 g in glass bottle