Basic information
- CAS
62636-87-7- Standard SMILES
O=C(O)c1ccccc1Cc1cccs1- InChIKey
HPADQOOYORSPFA-UHFFFAOYSA-N- Molecular formula
- C12H10O2S
- Average molar mass
- 218.27 g/mol
- Monoisotopic mass
- 218.04015073
Names & identifiers
- Preferred name
- 2-Thiophen-2-ylmethyl-benzoic acid
- IUPAC
- 2-(thiophen-2-ylmethyl)benzoic acid
- English name
- 2-(2-THIENYLMETHYL)BENZOIC ACID
- Molecular formula
- C12H10O2S
- Molecular weight
- 218.27
Names & synonyms
62636-87-72-Thiophen-2-ylmethyl-benzoic acidDTXSID10311316RefChem:267301DTXCID802624422-(thiophen-2-ylmethyl)benzoic acid2-(2-thienylmethyl)benzoic acid2-[(thiophen-2-yl)methyl]benzoic acidthenylbenzoic acidNSC241141SCHEMBL2863351HPADQOOYORSPFA-UHFFFAOYSA-N
Show more names
TIMTEC-BB SBB011385Benzoic acid, 2-(2-thienylmethyl)-
HMS1700D072-(thiophen-2-ylmethyl)benzoicacidSBB011385AKOS000302868NSC-2411412-(thiophen-2-yl-methyl)-benzoic acidLS-12844ST073666
Database identifiers
- CAS
62636-87-7- PubChem CID
- 315643
- DTXSID
DTXSID10311316
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 109 °C · 109 °C
- Boiling point
- 368.6 · 368.6±22.0 °C(Predicted)
- Density
- 1.277 · 1.277±0.06 g/cm3(Predicted)
- pka
- 3.99 · 3.99±0.36(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
Alfa Chemistry+1-5166625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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