5-(3-fluorophenyl)thiophene-2-carbaldehyde

• ChemBase ID: 262863
• Molecular Formular: C11H7FOS
• Molecular Mass: 206.2360832
• Monoisotopic Mass: 206.02016406
• SMILES: c1(sc(cc1)C=O)c1cc(F)ccc1
• Canonical SMILES: O=Cc1ccc(s1)c1cccc(c1)F
• InChI: InChI=1S/C11H7FOS/c12-9-3-1-2-8(6-9)11-5-4-10(7-13)14-11/h1-7H
• InChIKey: AMTYNYZDGZBISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(3-fluorophenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(3-fluorophenyl)thiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD06410180
• PubChem SID: 164318773
• PubChem CID: 3578053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.385263
• LogD (pH = 7.4): 3.385263
• Log P: 3.385263
• Molar Refractivity: 54.6686 cm^3
• Polarizability: 21.491335 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.567

Product Information

• Purity: 95%; 98%