4-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 143654
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: c1ccc(cc1)c1c[nH]c(n1)S
• Canonical SMILES: Sc1[nH]cc(n1)c1ccccc1
• InChI: InChI=1S/C9H8N2S/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)
• InChIKey: ISOLPDRTYOTMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-imidazole-2-thiol; 5-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-phenyl-1H-imidazole-2-thiol; 4-phenyl-3H-imidazole-2-thiol
• Synonyms: 1,3-Dihydro-4-phenyl-2H-imidazole-2-thione; 2-Mercapto-4-phenylimidazole; 4-Phenylimidazole-2-thiol; 5-phenyl-1H-imidazole-2-thiol; 4-phenyl-1H-imidazole-2-thiol

Database IDs

• CAS Number: 6857-34-7
• MDL Number: MFCD00460555; MFCD00463169
• PubChem SID: 162237871
• PubChem CID: 1132611

CALCULATED PROPERTIES

• Acid pKa: 8.273735
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6190326
• LogD (pH = 7.4): 2.6227033
• Log P: 2.6653087
• Molar Refractivity: 51.2601 cm^3
• Polarizability: 21.210201 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C; 269-274 °C
• Hydrophobicity(logP): 2.192

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H8N2S

DETAILS

Sigma Aldrich - 730750

Packaging
5 g in glass bottle