3,4-dichloro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 25768
• Molecular Formular: C9H4Cl2O2S
• Molecular Mass: 247.09786
• Monoisotopic Mass: 245.93090573
• SMILES: c1(c(c2c(s1)cccc2Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)c(Cl)ccc2
• InChI: InChI=1S/C9H4Cl2O2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,(H,12,13)
• InChIKey: OIWHDKKVGXWDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3,4-dichloro-1-benzothiophene-2-carboxylic acid
• Synonyms: 3,4-Dichloro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 34576-95-9
• MDL Number: MFCD00617272
• PubChem SID: 160989075
• PubChem CID: 819258

CALCULATED PROPERTIES

• Acid pKa: 3.2153976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5845655
• LogD (pH = 7.4): 0.40468758
• Log P: 3.8473823
• Molar Refractivity: 56.048 cm^3
• Polarizability: 22.712463 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 3.927

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%