4-[(trifluoromethyl)sulfanyl]benzoyl chloride

• ChemBase ID: 9336
• Molecular Formular: C8H4ClF3OS
• Molecular Mass: 240.6299696
• Monoisotopic Mass: 239.96234809
• SMILES: c1c(ccc(c1)C(=O)Cl)SC(F)(F)F
• Canonical SMILES: ClC(=O)c1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H4ClF3OS/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H
• InChIKey: BCMFTOCCLOAGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trifluoromethyl)sulfanyl]benzoyl chloride
• IUPAC Traditional name: 4-[(trifluoromethyl)sulfanyl]benzoyl chloride
• Synonyms: 4-(Trifluoromethylthio)benzoyl chloride; 4-[(Trifluoromethyl)sulphanyl]benzoyl chloride; 3-(Chlorocarbonyl)phenyl trifluoromethyl sulphide; 4-[(Trifluoromethyl)thio]benzoyl chloride; 4-(Trifluoromethylthio)benzoyl chloride; 4-((TrifluoroMethyl)thio)benzoyl chloride; 4-三氟甲硫基苯甲酰氯; 4-(三氟甲硫基)苯(甲)酰氯

Database IDs

• CAS Number: 330-14-3
• EC Number: 000-000-0
• MDL Number: MFCD01631632
• Beilstein Number: 2723544
• PubChem SID: 160972643; 24879468
• PubChem CID: 2777865

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.1328845
• Log P: 4.1328845
• Molar Refractivity: 50.1582 cm^3
• Polarizability: 18.48823 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1328845

PROPERTIES

Physical Property

• Boiling Point: 229-230 °C(lit.); 229-230°C; 229-230°C
• Flash Point: >100°C(212°F); 116.6 °F; 47 °C; 47.2°C
• Density: 1.430; 1.445; 1.445 g/mL at 25 °C(lit.)
• Refractive Index: 1.5220; 1.5225; n20/D 1.5220(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Flammable/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34; 34
• Safety Statements: 16-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H4COClSCF3

DETAILS

Sigma Aldrich - 555479

Packaging
1, 5 g in glass bottle