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

• ChemBase ID: 112901
• Molecular Formular: C9H4BrN3OS
• Molecular Mass: 282.11656
• Monoisotopic Mass: 280.92584476
• SMILES: s1c(nnc1Br)Oc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)Oc1nnc(s1)Br
• InChI: InChI=1S/C9H4BrN3OS/c10-8-12-13-9(15-8)14-7-3-1-2-6(4-7)5-11/h1-4H
• InChIKey: BSFOGXFNEKFAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20368299
• PubChem SID: 162097613
• PubChem CID: 64625267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8529923
• LogD (pH = 7.4): 2.8529923
• Log P: 2.8529923
• Molar Refractivity: 60.4497 cm^3
• Polarizability: 22.520563 Å^3
• Polar Surface Area: 58.8 Å^2
• Lipinski's Rule of Five: true
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 102 - 103 °C

Product Information

• Purity: >97%