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

• ChemBase ID: 95962
• Molecular Formular: C7H3Cl2F3O2S
• Molecular Mass: 279.0637296
• Monoisotopic Mass: 277.91829036
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2F3O2S/c8-6-2-1-4(15(9,13)14)3-5(6)7(10,11)12/h1-3H
• InChIKey: SSULGNXFUGLULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride; 4-Chloro-3-(trifluoromethyl)benzenesulfonyl chloride; 4-Chloro-3-(trifluoromethyl)benzenesulphonyl chloride; 4-Chloro-3-trifluoromethyl-benzenesulfonyl chloride; 4-氯-3-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 32333-53-2
• MDL Number: MFCD00024882
• PubChem SID: 162082611
• PubChem CID: 2780719

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: 19.879879 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Partition Coefficient: 3.61776
• Hydrophobicity(logP): 3.033

Safety Information

• Storage Warning: 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: 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%; 95+%; 96%; 97%