5-fluoro-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 7224
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H6ClFO2S/c1-5-2-3-6(9)4-7(5)12(8,10)11/h2-4H,1H3
• InChIKey: NPEWBMJAUUSBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-fluoro-2-methylbenzenesulfonyl chloride
• Synonyms: 5-Fluoro-2-methylbenzenesulfonyl chloride; 5-Fluoro-2-methylbenzenesulfonyl chloride; 5-Fluoro-2-methylbenzenesulphonyl chloride 97%; 5-fluoro-2-methylbenzene-1-sulfonyl chloride; 5-Fluoro-o-toluenesulfonyl chloride; 5-氟-2-甲基苯磺酰氯

Database IDs

• CAS Number: 445-05-6
• EC Number: 000-000-0
• MDL Number: MFCD00052958
• Beilstein Number: 2643541
• PubChem SID: 160970531; 24879756
• PubChem CID: 136286

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: 17.947973 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132°C/15mm; 130-132°C/15mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.423 g/mL at 25 °C(lit.); 1.43
• Refractive Index: 1.536; 1.5360; n20/D 1.5355(lit.)
• Hydrophobicity(logP): 0.812

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45; 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H3(CH3)SO2Cl

DETAILS

Sigma Aldrich - 558583

Packaging
1, 5 g in glass bottle