4-bromo-3-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 21436
• Molecular Formular: C7H3BrClF3O2S
• Molecular Mass: 323.5147296
• Monoisotopic Mass: 321.86777468
• SMILES: c1c(c(cc(c1)S(=O)(=O)Cl)C(F)(F)F)Br
• Canonical SMILES: Brc1ccc(cc1C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3BrClF3O2S/c8-6-2-1-4(15(9,13)14)3-5(6)7(10,11)12/h1-3H
• InChIKey: QCFIMBHKZZLZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 4-bromo-3-(trifluoromethyl)benzene-1-sulfonyl chloride; 4-Bromo-3-(trifluoromethyl)benzenesulfonyl chloride; 2-Bromo-5-(chlorosulphonyl)benzotrifluoride; 4-Bromo-3-(trifluoromethyl)benzenesulphonyl chloride 99%; 4-Bromo-3-(trifluoromethyl)-benzenesulfonyl chloride; 4-溴-3-(三氟甲基)苯磺酰氯; 4-溴-3-三氟甲基-苯磺酰氯

Database IDs

• CAS Number: 351003-47-9
• MDL Number: MFCD03094391
• PubChem SID: 24879760; 160984743
• PubChem CID: 2778606

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: 21.05153 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Boiling Point: 92-94°C/0.35mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.833; 1.833 g/mL at 25 °C(lit.)
• Refractive Index: 1.5360; n20/D 1.5360(lit.)
• Hydrophobicity(logP): 3.383

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Light Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• 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: 95%; 97%
• Linear Formula: BrC6H3(CF3)SO2Cl

DETAILS

Sigma Aldrich - 558621

Packaging
1, 5 g in glass bottle