5-fluoro-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 51756
• Molecular Formular: C9H5FOS
• Molecular Mass: 180.1988032
• Monoisotopic Mass: 180.004514
• SMILES: s1c(cc2c1ccc(c2)F)C=O
• Canonical SMILES: O=Cc1cc2c(s1)ccc(c2)F
• InChI: InChI=1S/C9H5FOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-5H
• InChIKey: GNZOCQQFVGXLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 5-fluoro-1-benzothiophene-2-carbaldehyde
• Synonyms: 5-Fluoro-1-benzothiophene-2-carbaldehyde

Database IDs

• CAS Number: 698367-29-2
• MDL Number: MFCD15529706
• PubChem SID: 162056519
• PubChem CID: 49757465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8369143
• LogD (pH = 7.4): 2.8369143
• Log P: 2.8369143
• Molar Refractivity: 45.9826 cm^3
• Polarizability: 18.062971 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%