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Home > Bromides > 1197233-82-1
1197233-82-1 | 1-(3-Bromo-benzyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CAS No: 1197233-82-1 Catalog No: AG01EQYF MDL No:
Product Description
Catalog Number:
AG01EQYF
Chemical Name:
1-(3-Bromo-benzyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CAS Number:
1197233-82-1
Molecular Formula:
C13H13BrN2O2
Molecular Weight:
309.1585
IUPAC Name:
ethyl 1-[(3-bromophenyl)methyl]pyrazole-4-carboxylate
InChI:
InChI=1S/C13H13BrN2O2/c1-2-18-13(17)11-7-15-16(9-11)8-10-4-3-5-12(14)6-10/h3-7,9H,2,8H2,1H3
InChI Key:
JEQDHFBTYMYEBQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnn(c1)Cc1cccc(c1)Br
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.016g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.163g/mol
Monoisotopic Mass:
308.016g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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