2-bromo-5-(4-methoxyphenoxy)-1,3,4-thiadiazole

• ChemBase ID: 112902
• Molecular Formular: C9H7BrN2O2S
• Molecular Mass: 287.13308
• Monoisotopic Mass: 285.94116047
• SMILES: s1c(nnc1Br)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1nnc(s1)Br
• InChI: InChI=1S/C9H7BrN2O2S/c1-13-6-2-4-7(5-3-6)14-9-12-11-8(10)15-9/h2-5H,1H3
• InChIKey: WVYHIUZFXAIOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(4-methoxyphenoxy)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-5-(4-methoxyphenoxy)-1,3,4-thiadiazole
• Synonyms: 2-bromo-5-(4-methoxyphenoxy)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD20368333
• PubChem SID: 162097893
• PubChem CID: 64625076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8392248
• LogD (pH = 7.4): 2.839225
• Log P: 2.839225
• Molar Refractivity: 61.1913 cm^3
• Polarizability: 23.212505 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 52 °C

Product Information

• Purity: >97%