3-fluoro-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 21413
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: c1c(c(cc(c1)S(=O)(=O)Cl)F)C
• Canonical SMILES: Cc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO2S/c1-5-2-3-6(4-7(5)9)12(8,10)11/h2-4H,1H3
• InChIKey: YDUHIMCRFRIVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-methylbenzenesulfonyl chloride
• Synonyms: 3-Fluoro-4-methylbenzenesulfonyl chloride; 3-Fluoro-4-methylbenzenesulphonyl chloride 98%; 3-Fluoro-4-methylbenzenesulfonyl chloride; 3-Fluoro-p-toluenesulfonyl chloride; 3-氟-4-甲基苯磺酰氯

Database IDs

• CAS Number: 90260-13-2
• EC Number: 000-000-0
• MDL Number: MFCD03094389
• PubChem SID: 24879753; 160984720
• PubChem CID: 2778600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5756721
• LogD (pH = 7.4): 2.5756721
• Log P: 2.5756721
• Molar Refractivity: 45.5098 cm^3
• Polarizability: 17.94806 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50 °C(lit.); 46-50°C; 46-50°C; 47 - 49°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Hydrophobicity(logP): 0.812

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: 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%
• Linear Formula: FC6H3(CH3)SO2Cl

DETAILS

Sigma Aldrich - 558559

Packaging
1, 5 g in glass bottle