Basic information
- CAS
287978-85-2- Standard SMILES
N#CCc1ccc(OC(=O)c2ccc(Cl)nc2)cc1- InChIKey
DEVHJHCZBSHWGE-UHFFFAOYSA-N- Molecular formula
- C14H9ClN2O2
- Average molar mass
- 272.68 g/mol
- Monoisotopic mass
- 272.0352552
Names & identifiers
- Preferred name
- 4-(Cyanomethyl)phenyl 6-chloronicotinate
- IUPAC
- [4-(cyanomethyl)phenyl] 6-chloropyridine-3-carboxylate
- English name
- 4-(CYANOMETHYL)PHENYL 6-CHLORONICOTINATE
- Molecular formula
- C14H9ClN2O2
- Molecular weight
- 272.69
Names & synonyms
MFCD001145224-(Cyanomethyl)phenyl 6-chloronicotinateDB-017637287978-85-24-(Cyanomethyl)phenyl 6-chloropyridine-3-carboxylate3-Pyridinecarboxylic acid, 6-chloro-, 4-(cyanomethyl)phenyl ester
Database identifiers
- CAS
287978-85-2- PubChem CID
- 2782172
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 63 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 358
Physicochemical properties
- Boiling point
- 473.4 · 473.4±45.0 °C(Predicted)
- Density
- 1.335 · 1.335±0.06 g/cm3(Predicted)
- pka
- -2.47 · -2.47±0.10(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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