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Home Other Building Blocks Benzoic acid, 2-(1H-tetrazol-1-yl)-

Benzoic acid, 2-(1H-tetrazol-1-yl)-

CAS No.:
116570-12-8
Catalog Number:
AG000CT6
Molecular Formula:
C8H6N4O2
Molecular Weight:
190.1588
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Product Description
Catalog Number:
AG000CT6
Chemical Name:
Benzoic acid, 2-(1H-tetrazol-1-yl)-
CAS Number:
116570-12-8
Molecular Formula:
C8H6N4O2
Molecular Weight:
190.1588
IUPAC Name:
2-(tetrazol-1-yl)benzoic acid
InChI:
InChI=1S/C8H6N4O2/c13-8(14)6-3-1-2-4-7(6)12-5-9-10-11-12/h1-5H,(H,13,14)
InChI Key:
BHBFPWBHORPKDU-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1n1cnnn1
Properties
Complexity:
223  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.049g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
190.162g/mol
Monoisotopic Mass:
190.049g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
2-(1H-tetrazol-1-yl)benzoic acid. Acta crystallographica. Section C, Crystal structure communications 20011201
Properties