3,4-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 9055
• Molecular Formular: C6H3ClF2O2S
• Molecular Mass: 212.6016264
• Monoisotopic Mass: 211.95103446
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)F)Cl
• Canonical SMILES: Fc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClF2O2S/c7-12(10,11)4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: FSGLUBQENACWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4-difluorobenzenesulfonyl chloride
• Synonyms: 3,4-Difluorobenzenesulphonyl chloride 98%; 3,4-Difluorobenzenesulfonyl chloride; 3,4-difluorobenzene-1-sulfonyl chloride; 3,4-Difluorobenzenesulfonyl chloride; 3,4-二氟苯磺酰氯

Database IDs

• CAS Number: 145758-05-0
• MDL Number: MFCD00153120
• Beilstein Number: 4802506
• PubChem SID: 160972362; 24879503
• PubChem CID: 2736913

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: 16.080168 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/15mm; 105°C/15mm; 212 °C(lit.)
• Density: 1.586; 1.586 g/mL at 25 °C(lit.)
• Refractive Index: 1.5140; n20/D 1.515(lit.)
• Partition Coefficient: 2.397

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• 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+%; 97%
• Linear Formula: F2C6H3SO2Cl

DETAILS

Sigma Aldrich - 555916

Packaging
1, 5 g in glass bottle