3,6-dichloro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 25763
• Molecular Formular: C9H4Cl2O2S
• Molecular Mass: 247.09786
• Monoisotopic Mass: 245.93090573
• SMILES: c1(sc2c(c1Cl)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
• InChIKey: AAHPIJMQJAZYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3,6-dichloro-1-benzothiophene-2-carboxylic acid
• Synonyms: 3,6-Dichloro-benzo[b]thiophene-2-carboxylic acid; 3,6-Dichloro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 34576-94-8
• MDL Number: MFCD00781745
• PubChem SID: 160989070
• PubChem CID: 739884

CALCULATED PROPERTIES

• Acid pKa: 3.213185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.582484
• LogD (pH = 7.4): 0.40428776
• Log P: 3.8473823
• Molar Refractivity: 56.048 cm^3
• Polarizability: 22.699162 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Partition Coefficient: 3.663
• Hydrophobicity(logP): 3.927

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%