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

• ChemBase ID: 99106
• Molecular Formular: C7H3ClF3NO4S
• Molecular Mass: 289.6162296
• Monoisotopic Mass: 288.94234092
• SMILES: S(=O)(=O)(c1cc(c(cc1)[N+](=O)[O-])C(F)(F)F)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClF3NO4S/c8-17(15,16)4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
• InChIKey: LJQUNSRHHHYXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-nitro-3-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 5-(Chlorosulphonyl)-2-nitrobenzotrifluoride; 4-(Chlorosulphonyl)-2-(trifluoromethyl)nitrobenzene; 4-Nitro-3-(trifluoromethyl)benzenesulphonyl chloride; 4-Nitro-3-(trifluoromethyl)benzenesulfonyl chloride; 4-硝基-3-三氟甲基苯磺酰氯; 4-硝基-3-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 39234-83-8
• EC Number: 000-000-0
• MDL Number: MFCD03094387
• Beilstein Number: 2880842
• PubChem SID: 24879755; 162085403
• PubChem CID: 2778595

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7373815
• LogD (pH = 7.4): 2.7373815
• Log P: 2.7373815
• Molar Refractivity: 52.5464 cm^3
• Polarizability: 20.033688 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-67°C; 63-65°C; 63-67 °C(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Air Sensitive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 2

Product Information

• Purity: 97%
• Linear Formula: O2NC6H3(CF3) · SO2Cl

DETAILS

Sigma Aldrich - 558575

Packaging
5 g in glass bottle