3-chloro-4-fluoro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 25753
• Molecular Formular: C9H4ClFO2S
• Molecular Mass: 230.6432632
• Monoisotopic Mass: 229.96045627
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C9H4ClFO2S/c10-7-6-4(11)2-1-3-5(6)14-8(7)9(12)13/h1-3H,(H,12,13)
• InChIKey: RMXOFPIRXDWBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-4-fluoro-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-Chloro-4-fluoro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 588676-90-8
• MDL Number: MFCD03422297
• PubChem SID: 160989060
• PubChem CID: 3798578

CALCULATED PROPERTIES

• Acid pKa: 3.2301908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1371545
• LogD (pH = 7.4): -0.05393856
• Log P: 3.3860395
• Molar Refractivity: 51.4596 cm^3
• Polarizability: 20.53507 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false