(4-fluorophenyl)methanesulfonyl chloride

• ChemBase ID: 22217
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: C(c1ccc(cc1)F)S(=O)(=O)Cl
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO2S/c8-12(10,11)5-6-1-3-7(9)4-2-6/h1-4H,5H2
• InChIKey: UUQGWVIRPCRTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-fluorophenyl)methanesulfonyl chloride
• Synonyms: (4-fluorophenyl)methanesulfonyl chloride; 4-Fluorobenzylsulfonyl chloride; 4-Fluorobenzylsulfonyl chloride; (4-Fluorophenyl)methanesulphonyl chloride 95%; 4-Fluorobenzylsulfonyl chloride; 4-Fluoro-alpha-toluenesulfonyl chloride; 4-氟苯基甲磺酰氯; 4-氟-α-甲苯磺酰氯

Database IDs

• CAS Number: 103360-04-9
• MDL Number: MFCD01631930
• PubChem SID: 160985524
• PubChem CID: 2759108

CALCULATED PROPERTIES

• Acid pKa: 18.76766
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8243871
• LogD (pH = 7.4): 1.8243871
• Log P: 1.8243871
• Molar Refractivity: 45.056 cm^3
• Polarizability: 18.05224 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C; 58-61°C; 60.5-62.5°C; 60-61 °C; 61-62°C
• Flash Point: 107 °C; 224.6 °F
• Partition Coefficient: 2.343
• Hydrophobicity(logP): 0.578

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClFO2S

DETAILS

Sigma Aldrich - 700894

Packaging
1 g in glass bottle