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Home > Bromides > 1153373-21-7
1153373-21-7 | 1-(4-Bromobenzyl)-1H-pyrazole-4-carboxylic acid
CAS No: 1153373-21-7 Catalog No: AG01EQS1 MDL No:
Product Description
Catalog Number:
AG01EQS1
Chemical Name:
1-(4-Bromobenzyl)-1H-pyrazole-4-carboxylic acid
CAS Number:
1153373-21-7
Molecular Formula:
C11H9BrN2O2
Molecular Weight:
281.1054
IUPAC Name:
1-[(4-bromophenyl)methyl]pyrazole-4-carboxylic acid
InChI:
InChI=1S/C11H9BrN2O2/c12-10-3-1-8(2-4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7H,6H2,(H,15,16)
InChI Key:
YIISSXHEMUEORU-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)Cn1ncc(c1)C(=O)O
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.985g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.109g/mol
Monoisotopic Mass:
279.985g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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