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

• ChemBase ID: 24258
• Molecular Formular: C7H3ClF4O2S
• Molecular Mass: 262.6091328
• Monoisotopic Mass: 261.9478409
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClF4O2S/c8-15(13,14)6-2-1-4(9)3-5(6)7(10,11)12/h1-3H
• InChIKey: IGMYEVQPXWKFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-2-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 4-Fluoro-2-(trifluoromethyl)benzenesulfonyl chloride; 4-Fluoro-2-(trifluoromethyl)-benzensulfonyl chloride; 4-fluoro-2-(trifluoromethyl)benzene-1-sulfonyl chloride; 4-Fluoro-2-(trifluoromethyl)-benzenesulfonyl chloride; 2-(Chlorosulphonyl)-5-fluorobenzotrifluoride; 4-Fluoro-2-(trifluoromethyl)benzenesulphonyl chloride 98%; 4-Fluoro-2-(trifluoromethyl)benzenesulfonyl chloride; 4-氟-2-三氟甲基苯磺酰氯

Database IDs

• CAS Number: 176225-09-5
• MDL Number: MFCD01091000
• PubChem SID: 160987565
• PubChem CID: 2737548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9400992
• LogD (pH = 7.4): 2.9400992
• Log P: 2.9400992
• Molar Refractivity: 46.4423 cm^3
• Polarizability: 17.797506 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C; 48-52 °C; 48-52°C; 54-56°C
• Boiling Point: 76°C/0.5mm
• Flash Point: >110 °C; >110°C; >230 °F
• Hydrophobicity(logP): 2.663

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT, MOISTURE SENSITIVE, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39
• TSCA Listed: false; 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
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H3ClF4O2S

DETAILS

Sigma Aldrich - 714496

Packaging
1 g in glass bottle