2-bromo-4-(1,3-thiazol-2-yloxy)phenol

• ChemBase ID: 235939
• Molecular Formular: C9H6BrNO2S
• Molecular Mass: 272.11844
• Monoisotopic Mass: 270.93026144
• SMILES: c1(nccs1)Oc1cc(c(cc1)O)Br
• Canonical SMILES: Oc1ccc(cc1Br)Oc1nccs1
• InChI: InChI=1S/C9H6BrNO2S/c10-7-5-6(1-2-8(7)12)13-9-11-3-4-14-9/h1-5,12H
• InChIKey: WNBJJJLJGCFETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196479
• PubChem SID: 164291849
• PubChem CID: 71755606

CALCULATED PROPERTIES

• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.153445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2808044
• LogD (pH = 7.4): 3.2117088
• Log P: 3.281763
• Molar Refractivity: 56.5842 cm^3
• Polarizability: 22.022987 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.797

Product Information

• Purity: 95%