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

• ChemBase ID: 9678
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: n1(c(ncc1)S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ccnc1S
• InChI: InChI=1S/C9H7ClN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)
• InChIKey: QJWMVYCYPCPSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(4-chlorophenyl)imidazole-2-thiol
• Synonyms: 1-(4-Chlorophenyl)-1H-imidazole-2-thiol

Database IDs

• CAS Number: 17452-12-9
• MDL Number: MFCD00041203; MFCD00665199
• PubChem SID: 160972985
• PubChem CID: 737890

CALCULATED PROPERTIES

• Acid pKa: 7.5236335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6397734
• LogD (pH = 7.4): 2.5375845
• Log P: 2.7747
• Molar Refractivity: 66.2943 cm^3
• Polarizability: 22.325153 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-226°C; 228 - 230°C; 229 - 231 °C
• Partition Coefficient: 3.134
• Hydrophobicity(logP): 3.437

Safety Information

• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%