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

• ChemBase ID: 7432
• Molecular Formular: C7H3Cl2F3O2S
• Molecular Mass: 279.0637296
• Monoisotopic Mass: 277.91829036
• SMILES: c1cc(cc(c1S(=O)(=O)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(ccc1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3Cl2F3O2S/c8-5-3-4(7(10,11)12)1-2-6(5)15(9,13)14/h1-3H
• InChIKey: NJXDBSSSDPOAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175205-54-6
• MDL Number: MFCD00052912
• PubChem SID: 160970739; 24882931
• PubChem CID: 2736675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.401442
• LogD (pH = 7.4): 3.401442
• Log P: 3.401442
• Molar Refractivity: 51.0307 cm^3
• Polarizability: 19.888876 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-39°C; 37-39°C
• Boiling Point: 70-71 °C/0.5 mmHg(lit.); 70-71°C/0.5mm; 80-84°C/1mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.597 g/mL at 25 °C(lit.); 1.600
• Refractive Index: 1.575; 1.5750; n20/D 1.5080(lit.)
• Hydrophobicity(logP): 3.233

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34; 34-43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 3

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H3(CF3)SO2Cl

DETAILS

Sigma Aldrich - 638366

Packaging
1, 5 g in glass bottle