1H-imidazole-2-thiol

• ChemBase ID: 92301
• Molecular Formular: C3H4N2S
• Molecular Mass: 100.14226
• Monoisotopic Mass: 100.00951914
• SMILES: n1c([nH]cc1)S
• Canonical SMILES: Sc1ncc[nH]1
• InChI: InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
• InChIKey: OXFSTTJBVAAALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-2-thiol
• IUPAC Traditional name: 2-mercaptoimidazole
• Synonyms: 2-Imidazolethiol; 2-Mercaptoimidazole; 2-Sulphanyl-1H-imidazole; 2-Mercapto-1H-imidazole; 1H-Imidazole-2-thiol; 4-Imidazoline-2-thione; 2-MERCAPTOIMIDAZOLE; 2-咪唑硫醇; 2-巯基咪唑

Database IDs

• CAS Number: 872-35-5
• EC Number: 212-823-4
• MDL Number: MFCD00005188
• Beilstein Number: 105775
• PubChem SID: 162078999; 24857146; 24882866
• PubChem CID: 1201386

CALCULATED PROPERTIES

• Acid pKa: 7.795707
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.32897705
• LogD (pH = 7.4): 0.4852618
• Log P: 0.63223296
• Molar Refractivity: 26.4959 cm^3
• Polarizability: 10.208639 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-227°C; 228-231 °C(lit.); 228-231°C

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant/Stench
• RTECS: NI8515000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC); 98%; 98+%
• Grade: technical
• Empirical Formula (Hill Notation): C3H4N2S

DETAILS

MP Biomedicals - 02155353

(4-Imidazoline-2-thione) Off-white powder.

Sigma Aldrich - 284297

Packaging
1, 5 g in glass bottle