1H-imidazole-4-carbodithioic acid

• ChemBase ID: 144856
• Molecular Formular: C4H4N2S2
• Molecular Mass: 144.21796
• Monoisotopic Mass: 143.98159014
• SMILES: c1c(nc[nH]1)C(=S)S
• Canonical SMILES: SC(=S)c1c[nH]cn1
• InChI: InChI=1S/C4H4N2S2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
• InChIKey: RAUHREXYGRKIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-4-carbodithioic acid
• IUPAC Traditional name: 1H-imidazole-4-carbodithioic acid
• Synonyms: 5-Imidazoledithiocarboxylic acid; 4-Imidazoledithiocarboxylic acid; 5-咪唑二硫代羧酸; 4-咪唑二硫代羧酸

Database IDs

• CAS Number: 84824-76-0
• EC Number: 284-227-2
• MDL Number: MFCD03428062
• PubChem SID: 24864427; 162239068
• PubChem CID: 3020150

CALCULATED PROPERTIES

• Acid pKa: 12.133653
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0612345
• LogD (pH = 7.4): 1.2972593
• Log P: 1.301593
• Molar Refractivity: 40.3017 cm^3
• Polarizability: 15.5051565 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 70%
• Grade: technical grade
• Empirical Formula (Hill Notation): C4H4N2S2

DETAILS

Sigma Aldrich - 392146

Packaging
5 g in glass bottle