1H-Imidazole-4-carbodithioic acid
Basic information
- CAS
84824-76-0- Standard SMILES
S=C(S)c1cnc[nH]1- InChIKey
RAUHREXYGRKIOJ-UHFFFAOYSA-N- Molecular formula
- C4H4N2S2
- Average molar mass
- 144.2 g/mol
- Monoisotopic mass
- 143.98159048
Names & identifiers
- Preferred name
- 1H-Imidazole-4-carbodithioic acid
- IUPAC
- 1H-imidazole-5-carbodithioic acid
- English name
- 4(5)-Imidazoledithiocarboxylic acid
- Molecular formula
- C4H4N2S2
- Molecular weight
- 144.22
Names & synonyms
1H-Imidazole-4-carbodithioic acid84824-76-01H-imidazole-5-carbodithioic acidEINECS 284-227-2DTXSID60233877RefChem:438412DTXCID90156368284-227-24-Imidazoledithiocarboxylic acid4(5)-Imidazoledithiocarboxylic acidMFCD03428062SCHEMBL669943
Show more names
4-IMidazoledithiocarboxylate1H-IMidazol-4-carbodithioic acidImidazole-4-dithiocarboxylicacid1H-iidazole-4-carbodithioic acid1H-Imidazol-5-carbodithioic acid
SCHEMBL129979505-Imidazoledithiocarboxylic acid1H-Imidazole-4-carbodithioiSCHEMBL7875404imidazol-5-ylmethanedithioic acid1H-Imidazole-4-carbodithioicacidRAUHREXYGRKIOJ-UHFFFAOYSA-N4-(5)-imidazoledithiocarboxylic acid
Database identifiers
- CAS
84824-76-0- PubChem CID
- 3020150
- DTXSID
DTXSID60233877- EC Number
- 284-227-2
- Nikkaji
- J309.483I
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 104
Physicochemical properties
- Melting point
- 145 °C · 145 °C (dec.)(lit.)
- Boiling point
- 369.1 · 369.1±34.0 °C(Predicted)
- Density
- 1.472 · 1.472±0.06 g/cm3(Predicted)
- pka
- 1.99 · 1.99±0.63(Predicted)
- 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
- SMILES
- C1NC(C(=S)S)=CN=1
- UNSPSC Code
- 12352005 · 12352005
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Imidazoledithiocarboxylic acid (4(5)-imidazoledithiocarboxylic acid, imidazole-4-dithiocarboxylic acid) is suitable for use in the preparation of imidazole functionalized silica with enhanced metal uptake and 3H-imidazole-4-carbodithioic acid 4-vinyl-benzyl ester, a RAFT (reversible addition-fragmentation chain transfer) agent used in the synthesis of highly-branched polymers.It may be used in the synthesis of the following:Nucleophilic fatty acid ligands containing imidazole derivatives.Diorganotin (IV) complexes by reacting with diorganotin (IV) dichlorides.2-(Imidazol-4-yl-4′)benzimidazole by reacting with o-phenylenediamine.
General Description4-Imidazoledithiocarboxylic acid is an imidazole derivative.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…