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

• ChemBase ID: 65433
• Molecular Formular: C9H4BrN3OS
• Molecular Mass: 282.11656
• Monoisotopic Mass: 280.92584476
• SMILES: s1c(nnc1Br)Oc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1nnc(s1)Br
• InChI: InChI=1S/C9H4BrN3OS/c10-8-12-13-9(15-8)14-7-3-1-6(5-11)2-4-7/h1-4H
• InChIKey: AUPNVWLXHTULJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20368328
• PubChem SID: 162031172
• PubChem CID: 64624880

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: 22.51996 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%