trichlorothiophene-2-carboxylic acid

• ChemBase ID: 302507
• Molecular Formular: C5HCl3O2S
• Molecular Mass: 231.48424
• Monoisotopic Mass: 229.87628331
• SMILES: c1(c(c(sc1C(=O)O)Cl)Cl)Cl
• Canonical SMILES: OC(=O)c1sc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C5HCl3O2S/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)
• InChIKey: FVFYTPFJDMYLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichlorothiophene-2-carboxylic acid
• IUPAC Traditional name: trichlorothiophene-2-carboxylic acid
• Synonyms: 3,4,5-Trichlorothiophene-2-carboxylic acid; 3,4,5-三氯噻吩-2-羧酸

Database IDs

• CAS Number: 26020-48-4
• EC Number: 000-000-0
• MDL Number: MFCD00092429
• Beilstein Number: 155175

CALCULATED PROPERTIES

• Acid pKa: 3.2079484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2520169
• LogD (pH = 7.4): 0.07780585
• Log P: 3.52184
• Molar Refractivity: 43.7784 cm^3
• Polarizability: 17.532648 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-228°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%