trichlorothiophene-2-carbonyl chloride

• ChemBase ID: 302504
• Molecular Formular: C5Cl4OS
• Molecular Mass: 249.9299
• Monoisotopic Mass: 247.84239634
• SMILES: c1(c(c(sc1C(=O)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC(=O)c1sc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C5Cl4OS/c6-1-2(7)5(9)11-3(1)4(8)10
• InChIKey: ASESVIHJSOBINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichlorothiophene-2-carbonyl chloride
• IUPAC Traditional name: trichlorothiophene-2-carbonyl chloride
• Synonyms: 3,4,5-Trichlorothiophene-2-carbonyl chloride; 3,4,5-三氯噻吩-2-羰基氯

Database IDs

• CAS Number: 24422-15-9
• EC Number: 000-000-0
• MDL Number: MFCD02093952
• Beilstein Number: 1427060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0551696
• LogD (pH = 7.4): 4.0551696
• Log P: 4.0551696
• Molar Refractivity: 47.6369 cm^3
• Polarizability: 18.950163 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C
• Boiling Point: 124-125°C/10mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%