2-Phenylethyl nicotinate
Basic information
- CAS
71653-43-5- Standard SMILES
O=C(OCCc1ccccc1)c1cccnc1- InChIKey
BSTITMHKRRGVPH-UHFFFAOYSA-N- Molecular formula
- C14H13NO2
- Average molar mass
- 227.26 g/mol
- Monoisotopic mass
- 227.09462866
Names & identifiers
- Preferred name
- 2-Phenylethyl nicotinate
- IUPAC
- 2-phenylethyl pyridine-3-carboxylate
- English name
- 2-phenylethyl nicotinate
- Molecular formula
- C14H13NO2
- Molecular weight
- 227.26
Names & synonyms
2-Phenylethyl nicotinate71653-43-52-phenylethyl pyridine-3-carboxylatePhenethyl nicotinateEINECS 275-772-7Nicotinic acid, 2-phenylethyl esterPhenylethyl nicotinateFM4H76JXT8Phenethyl 3-pyridinecarboxylateSCHEMBL14219781DTXSID809922322-(2-phenylethyl)-3-pyridinecarboxylic acid
Show more names
3-Pyridinecarboxylic acid 2-phenylethyl ester
NS000619033-Pyridinecarboxylic acid, 2-phenylethyl ester
Database identifiers
- CAS
71653-43-5- PubChem CID
- 533065
- DTXSID
DTXSID80992232- UNII
- FM4H76JXT8
- EC Number
- 275-772-7
- Nikkaji
- J298.998K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Boiling point
- 197 · 197-199 °C(Press: 12 Torr)
- Density
- 1.149 · 1.149±0.06 g/cm3(Predicted)
- pka
- 3.14 · 3.14±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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