4-bromo-2-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 21422
• Molecular Formular: C7H3BrClF3O2S
• Molecular Mass: 323.5147296
• Monoisotopic Mass: 321.86777468
• SMILES: c1c(cc(c(c1)S(=O)(=O)Cl)C(F)(F)F)Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3BrClF3O2S/c8-4-1-2-6(15(9,13)14)5(3-4)7(10,11)12/h1-3H
• InChIKey: YFXYEMZYOMNQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 4-bromo-2-(trifluoromethyl)benzene-1-sulfonyl chloride; 4-Bromo-2-(trifluoromethyl)benzenesulfonyl chloride; 5-Bromo-2-(chlorosulphonyl)benzotrifluoride; 4-Bromo-2-(trifluoromethyl)benzenesulphonyl chloride 98%; 4-Bromo-2-(trifluoromethyl)benzenesulfonyl chloride; 4-Bromo-2-(trifluoromethyl)-benzenesulfonyl chloride; 4-溴-2-(三氟甲基)苯磺酰氯; 4-溴-2-(三氟甲基)苯磺酰基氯

Database IDs

• CAS Number: 176225-10-8
• MDL Number: MFCD03094392
• PubChem SID: 24879764; 160984729
• PubChem CID: 2778608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.56615
• LogD (pH = 7.4): 3.56615
• Log P: 3.56615
• Molar Refractivity: 53.8487 cm^3
• Polarizability: 21.05148 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C(lit.); 54-58°C; 54-58°C; 62 - 64°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Hydrophobicity(logP): 3.383

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45; 26-45-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• 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 3261 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(CF3)SO2Cl

DETAILS

Sigma Aldrich - 558664

Packaging
1, 5 g in glass bottle