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

• ChemBase ID: 810879
• Molecular Formular: C10H8BrNOS
• Molecular Mass: 270.14562
• Monoisotopic Mass: 268.95099688
• SMILES: c1(ccc(cc1)c1scc(n1)CBr)O
• Canonical SMILES: BrCc1csc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C10H8BrNOS/c11-5-8-6-14-10(12-8)7-1-3-9(13)4-2-7/h1-4,6,13H,5H2
• InChIKey: LLHPIBMFWMKMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(bromomethyl)-1,3-thiazol-2-yl]phenol
• IUPAC Traditional name: 4-[4-(bromomethyl)-1,3-thiazol-2-yl]phenol
• Synonyms: 4-(4-BROMOMETHYL-THIAZOL-2-YL)-PHENOL

CALCULATED PROPERTIES

• Acid pKa: 9.258159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2072263
• LogD (pH = 7.4): 3.201511
• Log P: 3.2074528
• Molar Refractivity: 70.6771 cm^3
• Polarizability: 23.533075 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%