4-(trifluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 9186
• Molecular Formular: C7H4ClF3O3S
• Molecular Mass: 260.6180696
• Monoisotopic Mass: 259.95217733
• SMILES: c1c(ccc(c1)S(=O)(=O)Cl)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h1-4H
• InChIKey: UHCDBMIOLNKDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(trifluoromethoxy)benzenesulfonyl chloride
• Synonyms: 4-(Trifluoromethoxy)benzenesulphonyl chloride 98%; 4-(Trifluoromethoxy)benzenesulfonyl chloride; 4-(Trifluoromethoxy)benzenesulfonyl chloride; 4-(trifluoromethoxy)benzene-1-sulfonyl chloride; 4-(三氟甲氧基)苯磺酰氯

Database IDs

• CAS Number: 94108-56-2
• EC Number: 302-397-9
• MDL Number: MFCD00042408
• Beilstein Number: 7641524
• PubChem SID: 24864099; 160972493
• PubChem CID: 523102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3506603
• LogD (pH = 7.4): 3.3506603
• Log P: 3.3506603
• Molar Refractivity: 43.3225 cm^3
• Polarizability: 18.65846 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C/15mm; 120-122°C/15mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.536; 1.536 g/mL at 25 °C(lit.)
• Refractive Index: 1.479; 1.4800; n20/D 1.479(lit.)
• Vapor Pressure: 0.23 psi ( 20 °C)
• Partition Coefficient: 3.45476

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45; 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+%; 98%
• Linear Formula: CF3OC6H4SO2Cl

DETAILS

Sigma Aldrich - 386545

Packaging
1, 5 g in glass bottle