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116986-11-9 | 3-Pyridinecarboxylic acid, 4-(bromomethyl)-, methyl ester
CAS No: 116986-11-9 Catalog No: AG000DGG MDL No:MFCD25949090
Product Description
Catalog Number:
AG000DGG
Chemical Name:
3-Pyridinecarboxylic acid, 4-(bromomethyl)-, methyl ester
CAS Number:
116986-11-9
Molecular Formula:
C8H8BrNO2
Molecular Weight:
230.0586
MDL Number:
MFCD25949090
IUPAC Name:
methyl 4-(bromomethyl)pyridine-3-carboxylate
InChI:
InChI=1S/C8H8BrNO2/c1-12-8(11)7-5-10-3-2-6(7)4-9/h2-3,5H,4H2,1H3
InChI Key:
TXODGFIMADZZFK-UHFFFAOYSA-N
SMILES:
COC(=O)c1cnccc1CBr
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.974g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.061g/mol
Monoisotopic Mass:
228.974g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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