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

• ChemBase ID: 6633
• Molecular Formular: C7H3ClF3NO4S
• Molecular Mass: 289.6162296
• Monoisotopic Mass: 288.94234092
• SMILES: c1c(cc(c(c1)S(=O)(=O)Cl)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(7(9,10)11)3-5(6)12(13)14/h1-3H
• InChIKey: KXEMVGQZZLRLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2-nitro-4-trifluoromethylbenzenesulfonyl chloride; 2-Nitro-4-(trifluoromethyl)benzenesulphonyl chloride 98%; 2-Nitro-4-(trifluoromethyl)benzenesulfonyl chloride; 2-Nitro-4-(trifluoromethyl)benzenesulfonyl chloride; 2-硝基-4-(三氟甲基)苯磺酰氯

Database IDs

• CAS Number: 837-95-6
• EC Number: 000-000-0
• MDL Number: MFCD00013456
• Beilstein Number: 2663805
• PubChem SID: 160969940; 24859466
• PubChem CID: 2775780

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: 20.036861 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44 °C(lit.); 42-44°C; 42-44°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Corrosive/Lachrymatory; IRRITANT, MOISTURE SENSITIVE; 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; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-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%; 98%
• Linear Formula: O2NC6H3(CF3)SO2Cl

DETAILS

Sigma Aldrich - 324779

Packaging
1, 5 g in glass bottle