2-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 9282
• Molecular Formular: C7H4ClF3O2S
• Molecular Mass: 244.6186696
• Monoisotopic Mass: 243.95726271
• SMILES: c1ccc(c(c1)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: FC(c1ccccc1S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-4-2-1-3-5(6)7(9,10)11/h1-4H
• InChIKey: ZIZGWNOAHUCACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2-Trifluoromethylbenzenesulfonyl chloride; 2-(Trifluoromethyl)benzenesulphonyl chloride 98%; 2-(Trifluoromethyl)benzenesulfonyl chloride; 2-(Trifluoromethyl)benzenesulfonyl chloride; 2-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 776-04-5
• MDL Number: MFCD00051696
• Beilstein Number: 2651854
• PubChem SID: 24872671; 160972589
• PubChem CID: 136616

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: 17.852365 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-24°C
• Boiling Point: 133-135 °C/14 mmHg(lit.); 133-135°C/14mm; 136°C/15mm
• Flash Point: >110°C(230°F)
• Density: 1.585; 1.585 g/mL at 25 °C(lit.)
• Refractive Index: 1.503; 1.5030; n20/D 1.503(lit.)
• Hydrophobicity(logP): 2.52

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 23-26-27-36/37/39-45; 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%; 97%; 98%
• Linear Formula: CF3C6H4SO2Cl

DETAILS

Sigma Aldrich - 491624

Packaging
10 g in glass bottle