2-(3-fluorophenyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 66266
• Molecular Formular: C10H6FNOS
• Molecular Mass: 207.2241432
• Monoisotopic Mass: 207.01541304
• SMILES: s1c(ncc1C=O)c1cc(ccc1)F
• Canonical SMILES: O=Cc1cnc(s1)c1cccc(c1)F
• InChI: InChI=1S/C10H6FNOS/c11-8-3-1-2-7(4-8)10-12-5-9(6-13)14-10/h1-6H
• InChIKey: DVWKNTOIBIVPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(3-fluorophenyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(3-Fluorophenyl)thiazole-5-carbaldehyde

Database IDs

• CAS Number: 914348-84-8
• MDL Number: MFCD06797772
• PubChem SID: 162032005
• PubChem CID: 45036825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6444328
• LogD (pH = 7.4): 2.6444523
• Log P: 2.6444526
• Molar Refractivity: 62.9525 cm^3
• Polarizability: 19.984169 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%