2-(4-fluorophenyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 66265
• Molecular Formular: C10H6FNOS
• Molecular Mass: 207.2241432
• Monoisotopic Mass: 207.01541304
• SMILES: s1c(ncc1C=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1cnc(s1)c1ccc(cc1)F
• InChI: InChI=1S/C10H6FNOS/c11-8-3-1-7(2-4-8)10-12-5-9(6-13)14-10/h1-6H
• InChIKey: FPMAURQPBMLMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-fluorophenyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-Fluorophenyl)thiazole-5-carbaldehyde

Database IDs

• CAS Number: 914348-80-4
• MDL Number: MFCD05864658
• PubChem SID: 162032004
• PubChem CID: 45036823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6444287
• LogD (pH = 7.4): 2.6444523
• Log P: 2.6444526
• Molar Refractivity: 62.9525 cm^3
• Polarizability: 19.980854 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+%