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

• ChemBase ID: 21401
• Molecular Formular: C7H3BrClF3O2S
• Molecular Mass: 323.5147296
• Monoisotopic Mass: 321.86777468
• SMILES: c1c(cc(c(c1)S(=O)(=O)Cl)Br)C(F)(F)F
• Canonical SMILES: Brc1cc(ccc1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3BrClF3O2S/c8-5-3-4(7(10,11)12)1-2-6(5)15(9,13)14/h1-3H
• InChIKey: WWEGTYZLWBOTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2-Bromo-4-(trifluoromethyl)benzenesulfonyl chloride; 2-Bromo-4-(trifluoromethyl)benzenesulphonyl chloride 97%; 2-Bromo-4-(trifluoromethyl)-benzenesulfonyl chloride; 2-溴-4-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 54403-98-4
• EC Number: 000-000-0
• MDL Number: MFCD03094394
• PubChem SID: 24879742; 160984708
• PubChem CID: 2778611

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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: 21.054827 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 36-39°C
• Boiling Point: 235-236 °C(lit.); 235-236°C; 235-236°C
• Flash Point: 35 °C; 95 °F
• Density: 1.865; 1.865 g/mL at 25 °C(lit.)
• Refractive Index: 1.527; 1.5270; n20/D 1.5270(lit.)

Safety Information

• Storage Warning: Corrosive/Flammable/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, FLAMMABLE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34; 34
• Safety Statements: 23-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 2920 8/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 558427

Packaging
1 g in glass bottle