5-fluoro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 43931
• Molecular Formular: C9H5FO2S
• Molecular Mass: 196.1982032
• Monoisotopic Mass: 195.99942862
• SMILES: c1(sc2c(c1)cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)cc(s2)C(=O)O
• InChI: InChI=1S/C9H5FO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
• InChIKey: PLVPMOSTGNZKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1-benzothiophene-2-carboxylic acid
• Synonyms: 2-Carboxy-5-fluoro-1-benzothiophene; 5-Fluorobenzo[b]thiophene-2-carboxylic acid; 5-Fluorobenzo[b]thiophene-2-carboxylic acid; 5-Fluoro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 70060-13-8
• MDL Number: MFCD01927184
• PubChem SID: 162048694
• PubChem CID: 901439

CALCULATED PROPERTIES

• Acid pKa: 3.3243046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62222886
• LogD (pH = 7.4): -0.6388438
• Log P: 2.7819948
• Molar Refractivity: 46.6548 cm^3
• Polarizability: 18.54612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C; 240 - 243 °C; 240-243°C; 257-262°C
• Hydrophobicity(logP): 3.207

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 96%