3-bromo-5-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 22281
• Molecular Formular: C7H3BrClF3O2S
• Molecular Mass: 323.5147296
• Monoisotopic Mass: 321.86777468
• SMILES: c1(cc(cc(c1)S(=O)(=O)Cl)Br)C(F)(F)F
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3BrClF3O2S/c8-5-1-4(7(10,11)12)2-6(3-5)15(9,13)14/h1-3H
• InChIKey: YBUJCZFWJSUTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 3-Bromo-5-(chlorosulphonyl)benzotrifluororide; 3-Bromo-5-(trifluoromethyl)benzenesulphonyl chloride 97%; 3-Bromo-5-(trifluoromethyl)-benzenesulfonyl chloride; 3-Bromo-5-(trifluoromethyl)benzenesulfonyl chloride; 3-Bromo-5-(Trifluoromethyl)benzenesulfonyl chloride; 3-bromo-5-(trifluoromethyl)benzene-1-sulfonyl chloride; 3-溴-5-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 351003-46-8
• EC Number: 000-000-0
• MDL Number: MFCD03094393
• PubChem SID: 24879759; 160985588
• PubChem CID: 2778610

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: 21.050495 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 217-218 °C(lit.); 217-218°C; 217-218°C
• Flash Point: 149 °F; 65 °C; 66°C; 66°C(150°F)
• Density: 1.835; 1.835 g/mL at 25 °C(lit.)
• Refractive Index: 1.524; 1.5240; 1.8350; n20/D 1.5240(lit.)
• Hydrophobicity(logP): 3.383

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT, CORROSIVE; 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: 14-34; 34
• Safety Statements: 22-26-36/37/39-45; 23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-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
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%; 97%
• Linear Formula: CF3C6H3(Br)SO2Cl

DETAILS

Sigma Aldrich - 558613

Packaging
1 g in glass bottle