2,5-dichlorothiophene-3-carboxylic acid

• ChemBase ID: 68746
• Molecular Formular: C5H2Cl2O2S
• Molecular Mass: 197.03918
• Monoisotopic Mass: 195.91525566
• SMILES: c1(c(cc(s1)Cl)C(=O)O)Cl
• Canonical SMILES: Clc1sc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C5H2Cl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1H,(H,8,9)
• InChIKey: FBUUZRITKBLZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorothiophene-3-carboxylic acid
• IUPAC Traditional name: 2,5-dichlorothiophene-3-carboxylic acid
• Synonyms: 2,5-Dichlorothiophene-3-carboxylic acid; 2,5-Dichlorothiophene-3-carboxylic acid; 2,5-二氯噻吩-3-羧酸

Database IDs

• CAS Number: 36157-41-2
• MDL Number: MFCD00082908
• Beilstein Number: 127865
• PubChem SID: 24884064; 162034476
• PubChem CID: 225438

CALCULATED PROPERTIES

• Acid pKa: 3.4209502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88382494
• LogD (pH = 7.4): -0.44617227
• Log P: 2.951352
• Molar Refractivity: 38.3494 cm^3
• Polarizability: 15.500436 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C; 147-151 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C5H2Cl2O2S

DETAILS

Sigma Aldrich - 654795

Packaging
5, 25 g in glass bottle