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1159826-53-5 | 3-Pyridinecarboxylic acid, 4-(chloromethyl)-, methyl ester, hydrochloride (1:1)
CAS No: 1159826-53-5 Catalog No: AG000HCO MDL No:
Product Description
Catalog Number:
AG000HCO
Chemical Name:
3-Pyridinecarboxylic acid, 4-(chloromethyl)-, methyl ester, hydrochloride (1:1)
CAS Number:
1159826-53-5
Molecular Formula:
C8H9Cl2NO2
Molecular Weight:
222.0686
IUPAC Name:
methyl 4-(chloromethyl)pyridine-3-carboxylate;hydrochloride
InChI:
InChI=1S/C8H8ClNO2.ClH/c1-12-8(11)7-5-10-3-2-6(7)4-9;/h2-3,5H,4H2,1H3;1H
InChI Key:
ZZSNROUQNZMZIA-UHFFFAOYSA-N
SMILES:
COC(=O)c1cnccc1CCl.Cl
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.001g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.065g/mol
Monoisotopic Mass:
221.001g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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