2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]phenol

• ChemBase ID: 300146
• Molecular Formular: C15H9F2NOS
• Molecular Mass: 289.2998664
• Monoisotopic Mass: 289.03729135
• SMILES: c1ccc(c(c1)c1csc(n1)c1ccc(c(c1)F)F)O
• Canonical SMILES: Oc1ccccc1c1csc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H9F2NOS/c16-11-6-5-9(7-12(11)17)15-18-13(8-20-15)10-3-1-2-4-14(10)19/h1-8,19H
• InChIKey: XHOROQIFOWSXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]phenol
• IUPAC Traditional name: 2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]phenol
• Synonyms: 2-(3,4-Difluorophenyl)-4-(2-hydroxyphenyl)thiazole

Database IDs

• MDL Number: MFCD22682986

CALCULATED PROPERTIES

• Acid pKa: 9.084478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6715713
• LogD (pH = 7.4): 4.662894
• Log P: 4.671723
• Molar Refractivity: 83.5459 cm^3
• Polarizability: 29.243095 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%