ethyl 2-sulfanyl-1H-imidazole-4-carboxylate
Basic information
- CAS
64038-64-8- Standard SMILES
CCOC(=O)c1c[nH]c(=S)[nH]1- InChIKey
PONOGPICUOALRU-UHFFFAOYSA-N- Molecular formula
- C6H8N2O2S
- Average molar mass
- 172.21 g/mol
- Monoisotopic mass
- 172.03064868
Names & identifiers
- Preferred name
- ethyl 2-sulfanyl-1H-imidazole-4-carboxylate
- IUPAC
- ethyl 2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
- English name
- 4-Ethoxycarbonylimidazole-2-thiol
- Molecular formula
- C6H8N2O2S
- Molecular weight
- 172.2
Names & synonyms
Ethyl 2-sulfanyl-1H-imidazole-4-carboxylateRefChem:594520670-660-864038-64-8ethyl 2-mercapto-1h-imidazole-4-carboxylate4-Ethoxycarbonylimidazole-2-thiolUSAF EL-63MFCD00068042Imidazole-2-thiol, 5-ethoxycarbonyl-2-Mercapto-5-carbethoxyimidazoleethyl 2-sulfanylidene-1,3-dihydroimidazole-4-carboxylateImidazole, 2-mercapto-5-carbethoxy-
Show more names
usafel-63BUTTPARK 33\04-552-mercapto-5-carbethoxy-imidazol5-ethoxycarbonyl-imidazole-2-thio4-Ethoxycarbonyl-2-mercaptoimidazole4-Ethoxycarbonyl-1H-imidazole-2-thiolEthyl2-mercapptoimidazole-4-carboxylate
ethyl 2-sulfanylidene-2,3-dihydro-1H-imidazole-4-carboxylate2-mercapto-1h-imidazole-4-carboxylic acid ethyl esterethyl2-mercapto-1h-imidazole-4-carboxylate1H-Imidazole-4-carboxylic acid, 2,3-dihydro-2-thioxo-, ethyl esterethyl 2-mercaptoimidazole-4-carboxylateMaybridge1_005066ethyl 2-sulfanyl-1H-imidazole-5-carboxylateSCHEMBL269623
Database identifiers
- CAS
64038-64-8- PubChem CID
- 2736338
- DTXSID
DTXSID10214070- EC Number
- 670-660-8
- Nikkaji
- J86.874D
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Melting point
- 191 °C · 191 °C
- Boiling point
- 254.3 · 254.3±50.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 9.86 · 9.86±0.70(Predicted)
- color
- Pale yellow
- InChI
- InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-7-6(11)8-4/h3H,2H2,1H3,(H2,7,8,11)
- InChIKey
- PONOGPICUOALRU-UHFFFAOYSA-N
- SMILES
- C1(=S)NC=C(C(OCC)=O)N1
- Symbol(GHS)
- 5 · GHS05,GHS08
- Signal word
- Danger
- Hazard statements
- 314 · H314-H341-H290
- Precautionary statements
- 501 · P501-P202-P234-P201-P264-P280-P390-P308+P313-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
- Hazard Codes
- Xi
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
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2933299090
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS08
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H314-H341-H290
- Precautionary statements
- P501-P202-P234-P201-P264-P280-P390-P308+P313-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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