2-(1,3-thiazol-4-ylmethoxy)phenol

• ChemBase ID: 267736
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: n1c(csc1)COc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1OCc1cscn1
• InChI: InChI=1S/C10H9NO2S/c12-9-3-1-2-4-10(9)13-5-8-6-14-7-11-8/h1-4,6-7,12H,5H2
• InChIKey: YMTGDPJASBDTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-4-ylmethoxy)phenol
• IUPAC Traditional name: 2-(1,3-thiazol-4-ylmethoxy)phenol
• Synonyms: 2-(1,3-thiazol-4-ylmethoxy)phenol

Database IDs

• MDL Number: MFCD11181813
• PubChem SID: 164323646
• PubChem CID: 43143444

CALCULATED PROPERTIES

• Acid pKa: 9.937093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9766533
• LogD (pH = 7.4): 1.9754952
• Log P: 1.976747
• Molar Refractivity: 53.8009 cm^3
• Polarizability: 20.838568 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%