3-chlorothieno[2,3-b]thiophene-2-carboxylic acid

• ChemBase ID: 75904
• Molecular Formular: C7H3ClO2S2
• Molecular Mass: 218.68052
• Monoisotopic Mass: 217.92629902
• SMILES: s1c2c(cc1)c(c(s2)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)ccs2
• InChI: InChI=1S/C7H3ClO2S2/c8-4-3-1-2-11-7(3)12-5(4)6(9)10/h1-2H,(H,9,10)
• InChIKey: GCQFYYGUNYJMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorothieno[2,3-b]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chlorothieno[2,3-b]thiophene-2-carboxylic acid
• Synonyms: 3-Chloro-thieno[2,3-b]thiophene-2-carboxylic acid; 3-Chlorothieno[2,3-b]thiophene-2-carboxylic acid 97%; 3-chlorothieno[2,3-b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 39244-08-1
• MDL Number: MFCD01927113
• PubChem SID: 162040822
• PubChem CID: 4962405

CALCULATED PROPERTIES

• Acid pKa: 3.1995075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1013273
• LogD (pH = 7.4): -0.06644648
• Log P: 3.3790832
• Molar Refractivity: 47.2735 cm^3
• Polarizability: 18.926565 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C; 251.5-257.5°C
• Partition Coefficient: 2.36
• Hydrophobicity(logP): 2.873

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 95+%; 97%