5-Ethoxy-2-mercaptobenzimidazole
Basic information
- CAS
55489-15-1- Standard SMILES
CCOc1ccc2[nH]c(=S)[nH]c2c1- InChIKey
WUSCBOFBIYZVCQ-UHFFFAOYSA-N- Molecular formula
- C9H10N2OS
- Average molar mass
- 194.26 g/mol
- Monoisotopic mass
- 194.05138412
Names & identifiers
- Preferred name
- 5-Ethoxy-2-mercaptobenzimidazole
- IUPAC
- 5-ethoxy-1,3-dihydrobenzimidazole-2-thione
- English name
- 5-Ethoxy-2-mercaptobenzimidazole
- Molecular formula
- C9H10N2OS
- Molecular weight
- 194.25
Names & synonyms
55489-15-15-Ethoxy-2-mercaptobenzimidazoleDTXSID10355078RefChem:102524DTXCID80306138611-274-15-Ethoxy-1H-benzo[d]imidazole-2-thiol5-ethoxy-1H-benzimidazole-2-thiol5-ethoxy-1,3-dihydrobenzimidazole-2-thione5-ethoxybenzimidazole-2-thiol5-ethoxy-1H-benzo[d]imidazole-2(3H)-thione5-ethoxy-1H-1,3-benzodiazole-2-thiol
Show more names
5-ETHOXY-2-BENZIMIDAZOLETHIOL5-Ethoxy-2-MercaptobeniMidazole5-Ethoxy-2-mercaptobenzimidazole>5-ETHOXY-2-MERCAPTOBENZIMIDAZOLE 97%
MFCD013264872-mercapto-5-ethoxybenzimidazole2H-Benzimidazole-2-thione, 5-ethoxy-1,3-dihydro-6-ethoxy-1H-1,3-benzodiazole-2-thiolAKOS000544631EU-00339206-Ethoxy-1H-benzo[d]imidazole-2-thiolFT-0620367
Database identifiers
- CAS
55489-15-1- PubChem CID
- 790793
- DTXSID
DTXSID10355078- ChEMBL
CHEMBL1412623- EC Number
- 611-274-1
- Nikkaji
- J2.531.660F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 65.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 252 · 252-256 °C(lit.)
- Boiling point
- 321.5 · 321.5±44.0 °C(Predicted)
- Density
- 1.32 · 1.32
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- pka
- 10.16 · 10.16±0.30(Predicted)
- color
- Light yellow to Yellow to Orange
- BRN
- 4310013 · 4310013
- InChI
- InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)11-9(13)10-7/h3-5H,2H2,1H3,(H2,10,11,13)
- InChIKey
- WUSCBOFBIYZVCQ-UHFFFAOYSA-N
- SMILES
- C1(=S)NC2=CC=C(OCC)C=C2N1
- CAS DataBase Reference
- 55489 · 55489-15-1(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3335 · UN 3335
- WGK Germany
- 3 · 3
- HS Code
- 29332900 · 29332900
- REACH Registrations
- Active
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 (95.9%): 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 5-Ethoxy-2-mercaptobenzimidazole (EC: 611-274-1)
Hazard Classes and CategoriesSkin Irrit. 2 (95.9%)
Safety data
- wgk
- 3
- ridadr
- UN 3335
- hs_code
- 29332900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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