4-(4-bromophenyl)-2-hydrazinyl-1,3-thiazole

• ChemBase ID: 42399
• Molecular Formular: C9H8BrN3S
• Molecular Mass: 270.14892
• Monoisotopic Mass: 268.96223027
• SMILES: n1c(scc1c1ccc(cc1)Br)NN
• Canonical SMILES: NNc1scc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrN3S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,11H2,(H,12,13)
• InChIKey: CFLQHGRDWHUIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-2-hydrazinyl-1,3-thiazole
• IUPAC Traditional name: 4-(4-bromophenyl)-2-hydrazinyl-1,3-thiazole
• Synonyms: 4-(4-Bromophenyl)-2-hydrazino-1,3-thiazole

Database IDs

• CAS Number: 4871-22-1
• MDL Number: MFCD01445245
• PubChem SID: 162047162
• PubChem CID: 599774

CALCULATED PROPERTIES

• Acid pKa: 4.127621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1922991
• LogD (pH = 7.4): 3.2100775
• Log P: 3.5097594
• Molar Refractivity: 62.8334 cm^3
• Polarizability: 24.35547 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 (dec) °C; 180-182°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%