2,5-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 9056
• Molecular Formular: C6H3ClF2O2S
• Molecular Mass: 212.6016264
• Monoisotopic Mass: 211.95103446
• SMILES: S(=O)(=O)(c1cc(ccc1F)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C6H3ClF2O2S/c7-12(10,11)6-3-4(8)1-2-5(6)9/h1-3H
• InChIKey: CELLJWUVMKEJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-difluorobenzenesulfonyl chloride
• Synonyms: 2,5-Difluorobenzenesulfonyl chloride; 2,5-Difluorobenzenesulfonyl chloride; 2,5-Difluorobenzenesulphonyl chloride 98%; 2,5-Difluorobenzene-1-sulfonyl chloride; 2,5-二氟苯磺酰氯

Database IDs

• CAS Number: 26120-86-5
• MDL Number: MFCD00060682
• Beilstein Number: 2723886
• PubChem SID: 24879460; 160972363
• PubChem CID: 2736911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2049527
• LogD (pH = 7.4): 2.2049527
• Log P: 2.2049527
• Molar Refractivity: 40.685 cm^3
• Polarizability: 16.084806 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221 °C(lit.); 221°C; 221°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.58; 1.58 g/mL at 25 °C(lit.); 1.580
• Refractive Index: 1.516; 1.5160; n20/D 1.516(lit.)
• Partition Coefficient: 2.397

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon; 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: 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%; 95+%; 97%; 98%
• Linear Formula: F2C6H3SO2Cl

DETAILS

Sigma Aldrich - 555428

Packaging
1, 5 g in glass bottle