4-(4-bromophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 14381
• Molecular Formular: C9H7BrN2S
• Molecular Mass: 255.13428
• Monoisotopic Mass: 253.95133123
• SMILES: c1(c2nc([nH]c2)S)ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1c[nH]c(n1)S
• InChI: InChI=1S/C9H7BrN2S/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H2,11,12,13)
• InChIKey: DJHSGVUEJWOYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1H-imidazole-2-thiol; 5-(4-bromophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(4-bromophenyl)-1H-imidazole-2-thiol; 4-(4-bromophenyl)-3H-imidazole-2-thiol
• Synonyms: 4-(4-Bromo-phenyl)-1H-imidazole-2-thiol; 5-(4-bromophenyl)-1H-imidazole-2-thiol

Database IDs

• CAS Number: 436095-86-2
• MDL Number: MFCD06655538; MFCD04035417
• PubChem SID: 160977688
• PubChem CID: 1133290

CALCULATED PROPERTIES

• Acid pKa: 7.5582414
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.8130176
• LogD (pH = 7.4): 2.747253
• Log P: 2.9682121
• Molar Refractivity: 59.1324 cm^3
• Polarizability: 23.834648 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 3.06

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%