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Reference substances

Reference substances

IUPAC name:
1-benzyl-3-carboxylatopyridinium sodium chloride

Inventory

EC number:
268-692-9
EC name:
1-benzyl-3-carboxylatopyridinium sodium chloride
CAS number:
68133-60-8
CAS number:
68133-60-8
Synonyms
Names:
Pyridinium, 3-carboxy-1-(phenylmethyl)-, chloride, sodium salt
Pyridinium, 3-carboxy-1-(phenylmethyl)-, hydroxide, inner salt
Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt
Identifier:
CAS number
15990-43-9
Identifier:
IUPAC name
sodium chloride - 1-benzylpyridinium-3-carboxylate (1:1)
Identifier:
other: InChl
1/C13H11NO2.ClH.Na/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;;/h1-8,10H,9H2;1H;/q;;+1/p-1
Identifier:
other: Molecular formula
C13H12NO2.Cl.Na
Identifier:
other: SMILES notation
[Na+].[Cl-].O=C([O-])c2ccc[n+](Cc1ccccc1)c2
sodium chloride - 1-benzylpyridinium-3-carboxylate (1:1)

Molecular and structural information

Molecular formula:
C13H12NO2.Cl.Na
Molecular weight:
271.675
SMILES notation:
[Na+].[Cl-].[O-]C(=O)c1ccc[n+](Cc2ccccc2)c1
InChl:
InChI=1/C13H11NO2.ClH.Na/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;;/h1-8,10H,9H2;1H;/q;;+1/p-1
Structural formula:
Chemical structure

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