CAS 31255-57-9 3-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrile (HCID 4123225)

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Basic information

CAS: 31255-57-9
Standard SMILES: N#Cc1ncccc1CCc1cccc(Cl)c1
InChIKey: JPCGKKFEDUHGDF-UHFFFAOYSA-N
Molecular formula: C14H11ClN2
Average molar mass: 242.7 g/mol
Monoisotopic mass: 242.0610761

Names & identifiers

Preferred name: 3-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrile
IUPAC: 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile
English name: 3-[2-(3-Chlorophenyl)ethyl]-2-pyridinecarbonitrile
Molecular formula: C14H11ClN2
Molecular weight: 242.7

Names & synonyms

31255-57-93-[2-(3-chlorophenyl)ethyl]-2-pyridinecarbonitrileDTXSID303995703-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrileRefChem:1066463DTXCID103504272-Cyano-3-(3-chlorophenylethyl)pyridine3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile3-(3-Chlorophenethyl)picolinonitrileLoratadine Impurity 273-[2-(3-Chlorophenyl)ethyl]-2-cyanopyridineMFCD02942420

Show more names

Lora-VClorpheniramine Impurity 1Loratadine Starting Material2-Cyano-3(3-chlorophenethyl)pyridine3[2(3-chloro ohenyl)ethyl]2-cyano pyridine3-[2-(3-CHLOROBENZENE)ETHYL]-PYRIDINITRILE

2-Pyridinecarbonitrile,3-[2-(3-chlorophenyl)ethyl]-3-(2-(3-Chloro phenyl)ethyl)-2-pyridine carbonitrile3-(m-Chlorophenethyl)picolinonitrileLoratadine Impurity 18Loratadine Cyano IMpurityMLS001178558SCHEMBL6176675CHEMBL1898966

Database identifiers

CAS: 31255-57-9

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 283

Experimental & physicochemical properties

Solubility22.4 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 71 · 71-72°C
Boiling point: 375.7 · 375.7±32.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: Refrigerator
pka: -0.15 · -0.15±0.10(Predicted)
InChI: InChI=1S/C14H11ClN2/c15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h1-5,8-9H,6-7H2
InChIKey: JPCGKKFEDUHGDF-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=CC=C1CCC1=CC=CC(Cl)=C1
CAS DataBase Reference: 31255 · 31255-57-9(CAS DataBase Reference)