2,6-dichloro-4-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 8971
• Molecular Formular: C7H2Cl3F3O2S
• Molecular Mass: 313.5087896
• Monoisotopic Mass: 311.879318
• SMILES: c1(cc(cc(c1S(=O)(=O)Cl)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cc(c1S(=O)(=O)Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C7H2Cl3F3O2S/c8-4-1-3(7(11,12)13)2-5(9)6(4)16(10,14)15/h1-2H
• InChIKey: MRGIKDMKHORAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)benzenesulfonyl chloride; 4-(Chlorosulphonyl)-3,5-dichlorobenzotrifluoride; 2,6-Dichloro-4-(trifluoromethyl)benzenesulphonyl chloride; 2,6-Dichloro-4-(trifluoromethyl)benzenesulfonyl chloride; 2,6-dichloro-4-(trifluoromethyl)benzene-1-sulfonyl chloride; 2,6-二氯-4-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 175205-76-2
• MDL Number: MFCD00220929
• PubChem SID: 160972278
• PubChem CID: 2736869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0054865
• LogD (pH = 7.4): 4.0054865
• Log P: 4.0054865
• Molar Refractivity: 55.8355 cm^3
• Polarizability: 21.93281 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C; 47-51°C

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 98%