4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]phenol

• ChemBase ID: 112918
• Molecular Formular: C8H5BrN2O2S
• Molecular Mass: 273.1065
• Monoisotopic Mass: 271.92551041
• SMILES: s1c(nnc1Br)Oc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Oc1nnc(s1)Br
• InChI: InChI=1S/C8H5BrN2O2S/c9-7-10-11-8(14-7)13-6-3-1-5(12)2-4-6/h1-4,12H
• InChIKey: NZKKMMCHFUZBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]phenol
• IUPAC Traditional name: 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]phenol
• Synonyms: 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]phenol

Database IDs

• MDL Number: MFCD21605750
• PubChem SID: 162097912
• PubChem CID: 66545107

CALCULATED PROPERTIES

• Acid pKa: 9.497278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6932874
• LogD (pH = 7.4): 2.6898935
• Log P: 2.6933308
• Molar Refractivity: 56.709 cm^3
• Polarizability: 21.351513 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C

Product Information

• Purity: >97%