3-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 9320
• Molecular Formular: C7H4ClF3O2S
• Molecular Mass: 244.6186696
• Monoisotopic Mass: 243.95726271
• SMILES: c1cc(cc(c1)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1-4H
• InChIKey: ONCAZCNPWWQQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 3-(Trifluoromethyl)benzenesulfonyl chloride; 3-(Chlorosulphonyl)benzotrifluoride; 3-(Trifluoromethyl)benzenesulphonyl chloride 98%; 3-(trifluoromethyl)benzene-1-sulfonyl chloride; 3-(Trifluoromethyl)benzenesulfonyl chloride; 3-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 777-44-6
• EC Number: 000-000-0
• MDL Number: MFCD00014724
• Beilstein Number: 2650774
• PubChem SID: 24889562; 24864025; 160972627
• PubChem CID: 2733250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7973974
• LogD (pH = 7.4): 2.7973974
• Log P: 2.7973974
• Molar Refractivity: 46.2259 cm^3
• Polarizability: 17.851067 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80°C/1mm; 88-90 °C/6 mmHg(lit.); 88-90°C/6mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.526; 1.526 g/mL at 25 °C(lit.)
• Refractive Index: 1.486; 1.4870; n20/D 1.485; n20/D 1.485(lit.)

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: ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: CF3C6H4SO2Cl

DETAILS

Sigma Aldrich - 385417

Packaging
5 g in glass bottle