3,5-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 10403
• Molecular Formular: C6H3ClF2O2S
• Molecular Mass: 212.6016264
• Monoisotopic Mass: 211.95103446
• SMILES: S(=O)(=O)(c1cc(cc(c1)F)F)Cl
• Canonical SMILES: Fc1cc(cc(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClF2O2S/c7-12(10,11)6-2-4(8)1-5(9)3-6/h1-3H
• InChIKey: IIQKIICAOXAXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-difluorobenzenesulfonyl chloride
• Synonyms: 3,5-Difluorobenzenesulfonyl chloride; 3,5-Difluorobenzenesulphonyl chloride 97%; 3,5-difluorobenzene sulfonylchloride; 3,5-Difluorobenzenesulfonyl chloride; 3,5-二氟苯磺酰氯

Database IDs

• CAS Number: 210532-25-5
• EC Number: 000-000-0
• MDL Number: MFCD02091378
• Beilstein Number: 8053561
• PubChem SID: 160973710; 24879508
• PubChem CID: 2774058

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: 16.08287 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C; 57-59°C; 57-59°C
• Flash Point: >110°C; >110°C(230°F)
• Hydrophobicity(logP): 0.456

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; 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 1759 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3SO2Cl

DETAILS

Sigma Aldrich - 555975

Packaging
1, 5 g in poly bottle