4-(4-methyl-1,3-thiazol-2-yl)phenol hydrobromide

• ChemBase ID: 254898
• Molecular Formular: C10H10BrNOS
• Molecular Mass: 272.1615
• Monoisotopic Mass: 270.96664695
• SMILES: n1c(scc1C)c1ccc(cc1)O.Br
• Canonical SMILES: Oc1ccc(cc1)c1scc(n1)C.Br
• InChI: InChI=1S/C10H9NOS.BrH/c1-7-6-13-10(11-7)8-2-4-9(12)5-3-8;/h2-6,12H,1H3;1H
• InChIKey: AOSROIZJLXYMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971366
• PubChem SID: 164310808
• PubChem CID: 43810515

CALCULATED PROPERTIES

• Acid pKa: 9.2661705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4840806
• LogD (pH = 7.4): 2.4787757
• Log P: 2.4846137
• Molar Refractivity: 62.9404 cm^3
• Polarizability: 20.731974 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%