4-(Thiophen-2-yl)benzoate
Basic information
- CAS
29886-62-2- Standard SMILES
O=C([O-])c1ccc(-c2cccs2)cc1- InChIKey
CVDUBQJEQNRCIZ-UHFFFAOYSA-M- Molecular formula
- C11H7O2S-
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.01667564
Names & identifiers
- Preferred name
- 4-(Thiophen-2-yl)benzoate
- IUPAC
- 4-thiophen-2-ylbenzoate
- English name
- 4-(2-Thienyl)benzoic acid
- Molecular formula
- C11H8O2S
- Molecular weight
- 204.24
Names & synonyms
4-(thiophen-2-yl)benzoateDTXSID60952339AKOS B025036AKOS BAR-0050AKOS BBS-00001376RARECHEM AL BE 1327ART-CHEM-BB B0250364-thiophen-2-ylbenzoate4-THIEN-2-YLBENZOIC ACID4-(2-Thienyl)benzoic acid4-THIOPHEN-2-YL-BENZOIC ACIDBENZOIC ACID, 4-(2-THIENYL)-
Database identifiers
- CAS
29886-62-2- PubChem CID
- 6932045
- DTXSID
DTXSID60952339
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- -1
- Complexity
- 204
Physicochemical properties
- Melting point
- 240 °C · 240 °C
- Boiling point
- 372.8 · 372.8±25.0 °C(Predicted)
- Density
- 1.303 · 1.303±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- solid
- pka
- 4.22 · 4.22±0.10(Predicted)
- color
- Yellow
- InChI
- 1S/C11H8O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13)
- InChIKey
- CVDUBQJEQNRCIZ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(cc1)-c2cccs2
- CAS DataBase Reference
- 29886 · 29886-62-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Uses4-(2-Thienyl)benzoic Acid is a reagent used in the solid-phase Suzuki coupling reactions and in the preparation of combinatorial libraries
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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