2-chloro-5-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 7590
• Molecular Formular: C7H3Cl2F3O2S
• Molecular Mass: 279.0637296
• Monoisotopic Mass: 277.91829036
• SMILES: c1c(ccc(c1S(=O)(=O)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3Cl2F3O2S/c8-5-2-1-4(7(10,11)12)3-6(5)15(9,13)14/h1-3H
• InChIKey: ZEYKLMDPUOVUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2-Chloro-5-(trifluoromethyl)benzenesulfonyl chloride; 2-Chloro-5-(trifluoromethyl)benzenesulphonyl chloride; 2-Chloro-5-(trifluoromethyl)benzenesulfonyl chloride; 2-chloro-5-(trifluoromethyl)benzene-1-sulfonyl chloride; 2-氯-5-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 54090-08-3
• MDL Number: MFCD00052310
• PubChem SID: 160970897
• PubChem CID: 2734274

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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: 19.887392 Å^3
• Polar Surface Area: 34.14 Å^2

PROPERTIES

Physical Property

• Boiling Point: 117-119°C/1mm; 117-119°C/1.0mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95+%; 97%