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

• ChemBase ID: 112917
• Molecular Formular: C8H4BrN3O3S
• Molecular Mass: 302.10466
• Monoisotopic Mass: 300.915674
• SMILES: s1c(nnc1Br)Oc1cc([N+](=O)[O-])ccc1
• Canonical SMILES: Brc1nnc(s1)Oc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H4BrN3O3S/c9-7-10-11-8(16-7)15-6-3-1-2-5(4-6)12(13)14/h1-4H
• InChIKey: KFBGPQSOZCOQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20368359
• PubChem SID: 162097614
• PubChem CID: 64624692

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9368804
• LogD (pH = 7.4): 2.9368804
• Log P: 2.9368804
• Molar Refractivity: 62.0528 cm^3
• Polarizability: 22.767927 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C

Product Information

• Purity: >97%