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Home Other Building Blocks 4-(4H-1,2,4-Triazol-4-yl)benzoic acid

4-(4H-1,2,4-Triazol-4-yl)benzoic acid

CAS No.:
157069-48-2
Catalog Number:
AG001P6M
Molecular Formula:
C9H7N3O2
Molecular Weight:
189.1708
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$168
- +
5g
95%
In Stock USA
United States
$444
- +
Product Description
Catalog Number:
AG001P6M
Chemical Name:
4-(4H-1,2,4-Triazol-4-yl)benzoic acid
CAS Number:
157069-48-2
Molecular Formula:
C9H7N3O2
Molecular Weight:
189.1708
MDL Number:
MFCD06654839
IUPAC Name:
4-(1,2,4-triazol-4-yl)benzoic acid
InChI:
InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,(H,13,14)
InChI Key:
QCNDLFQKKMPZKH-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)n1cnnc1
Properties
Complexity:
208  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.054g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
189.174g/mol
Monoisotopic Mass:
189.054g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  
Literature
Title Journal
Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-κN]nickel(II) deca-hydrate. Acta crystallographica. Section E, Structure reports online 20120101
catena-Poly[[diaqua-copper(II)]-μ-hy-drox-ido-κO:O-μ-[4-(4H-1,2,4-triazol-4-yl)benzoato]-κN:N]. Acta crystallographica. Section E, Structure reports online 20110901
Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-κN]manganese(II) deca-hydrate. Acta crystallographica. Section E, Structure reports online 20110801
Diaqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-κO,O']nickel(II). Acta crystallographica. Section E, Structure reports online 20110601
Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-κN]copper(II) dihydrate. Acta crystallographica. Section E, Structure reports online 20110601
Two-dimensional networks of lanthanide cubane-shaped dumbbells. Inorganic chemistry 20091221
Properties