5-Chloro-2-((2-thienylthio)methyl)benzoic acid
Basic information
- CAS
16220-62-5- Standard SMILES
O=C(O)c1cc(Cl)ccc1CSc1cccs1- InChIKey
CMOAJAQRASZGTA-UHFFFAOYSA-N- Molecular formula
- C12H9ClO2S2
- Average molar mass
- 284.8 g/mol
- Monoisotopic mass
- 283.9732496
Names & identifiers
- Preferred name
- 5-Chloro-2-((2-thienylthio)methyl)benzoic acid
- IUPAC
- 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid
- English name
- 5-Chloro-2-(thiophen-2-ylsulfanylmethyl)-benzoic acid
- Molecular formula
- C12H9ClO2S2
- Molecular weight
- 284.78
Names & synonyms
5-Chloro-2-[(2-thienylthio)methyl]benzoic acid16220-62-55-Chloro-2-((2-thienylthio)methyl)benzoic acidRefChem:3023065-CHLORO-2-(THIOPHEN-2-YLSULFANYLMETHYL)-BENZOIC ACIDDTXSID301248240AKOS0052169275-Chloro-2-{[(thiophen-2-yl)sulfanyl]methyl}benzoic acidBenzoic acid, 5-chloro-2-[(2-thienylthio)methyl]-
Database identifiers
- CAS
16220-62-5- PubChem CID
- 4065490
- DTXSID
DTXSID301248240- EC Number
- 151-690-6
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Melting point
- 138 · 138-139 °C(Solvent: Ethanol)
- Boiling point
- 448.096 · 448.096±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.479 · 1.479±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.525 · 3.525±0.36(predicted)
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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