[4-(trifluoromethyl)phenyl]methanesulfonyl chloride

• ChemBase ID: 21426
• Molecular Formular: C8H6ClF3O2S
• Molecular Mass: 258.6452496
• Monoisotopic Mass: 257.97291277
• SMILES: c1c(ccc(c1)CS(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H6ClF3O2S/c9-15(13,14)5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
• InChIKey: KKBNUPMMAGEQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)phenyl]methanesulfonyl chloride
• IUPAC Traditional name: [4-(trifluoromethyl)phenyl]methanesulfonyl chloride
• Synonyms: 4-(Trifluoromethyl)benzylsulfonyl chloride; 4-Trifluoromethyl-alpha-toluenesulfonyl chloride; [4-(trifluoromethyl)phenyl]methanesulfonyl chloride; 4-(Trifluoromethyl)benzylsulfonyl chloride; 4-TRIFLUOROMETHYLBENZYLSULFONYL CHLORIDE; 4-(Trifluoromethyl)benzylsulfonyl chloride; 4-[(Chlorosulphonyl)methyl]benzotrifluoride; alpha-(Chlorosulphonyl)-4-(trifluoromethyl)toluene; [4-(Trifluoromethyl)phenyl]methanesulphonyl chloride; 4-三氟甲基-α-甲苯磺酰氯; 4-(三氟甲基)甲苯磺酰氯

Database IDs

• CAS Number: 163295-75-8; 127162-96-3
• EC Number: None
• MDL Number: MFCD01631932
• PubChem SID: 160984733
• PubChem CID: 594332

CALCULATED PROPERTIES

• Acid pKa: 18.871687
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5595336
• LogD (pH = 7.4): 2.5595336
• Log P: 2.5595336
• Molar Refractivity: 50.8133 cm^3
• Polarizability: 19.659998 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C; 103-107 °C; 105-106°C
• Partition Coefficient: 3.12476

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-34; 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6ClF3O2S

DETAILS

Sigma Aldrich - 700886

Packaging
1 g in glass bottle