5-(Ethylthio)thiophene-2-carboxylic acid
Basic information
- CAS
101861-40-9- Standard SMILES
CCSc1ccc(C(=O)O)s1- InChIKey
JELCXTWBBLAQMG-UHFFFAOYSA-N- Molecular formula
- C7H8O2S2
- Average molar mass
- 188.3 g/mol
- Monoisotopic mass
- 187.99657184
Names & identifiers
- Preferred name
- 5-(Ethylthio)thiophene-2-carboxylic acid
- IUPAC
- 5-ethylsulfanylthiophene-2-carboxylic acid
- English name
- AKOS B029968
- Molecular formula
- C7H8O2S2
- Molecular weight
- 188.27
Names & synonyms
101861-40-95-(ETHYLTHIO)THIOPHENE-2-CARBOXYLIC ACIDDTXSID70353919RefChem:300467DTXCID303049825-ethylsulfanylthiophene-2-carboxylic Acid5-(ethylsulfanyl)thiophene-2-carboxylic acidMFCD007386715-(ETHYLTHIO)THIOPHENE-2-CARBOXYLICACID5-ethylthiothiophene-2-carboxylic acid2-Thiophenecarboxylic acid, 5-(ethylthio)-BEA86140
Show more names
AKOS B029968VITAS-BB TBB010226CHEMBRDG-BB 5119137ART-CHEM-BB B0299685-ETHYLSULFANYL-THIOPHENE-2-CARBOXYLIC ACID5-(ethylthio)thiophene-2-carboxylic acid(SALTDATA: FREE)
SBB023961STK351007AKOS0003136815-(Ethylthio)-2-thiophenecarboxylic acidDB-206433CS-0264302ST45135012EN300-92547
Database identifiers
- CAS
101861-40-9- PubChem CID
- 758947
- DTXSID
DTXSID70353919- EC Number
- 808-316-8
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Melting point
- 66.5 · 66.5-67 °C
- Boiling point
- 345.6 · 345.6±27.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 3.6 · 3.60±0.10(Predicted)
- form
- solid
- InChI
- 1S/C7H8O2S2/c1-2-10-6-4-3-5(11-6)7(8)9/h3-4H,2H2,1H3,(H,8,9)
- InChIKey
- JELCXTWBBLAQMG-UHFFFAOYSA-N
- SMILES
- CCSc1ccc(s1)C(O)=O
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315
- Precautionary statements
- 280 · P280
- Hazard Codes
- Xi
- Risk Statements
- 38 · 38
- WGK Germany
- 3 · 3
- Storage Class
- 13 · 13 - Non Combustible Solids
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]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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