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88010-91-7 | Benzoic acid, 4-(1H-tetrazol-5-yl)-, ethyl ester
CAS No: 88010-91-7 Catalog No: AG004KHK MDL No:
Product Description
Catalog Number:
AG004KHK
Chemical Name:
Benzoic acid, 4-(1H-tetrazol-5-yl)-, ethyl ester
CAS Number:
88010-91-7
Molecular Formula:
C10H10N4O2
Molecular Weight:
218.2120
IUPAC Name:
ethyl 4-(2H-tetrazol-5-yl)benzoate
InChI:
InChI=1S/C10H10N4O2/c1-2-16-10(15)8-5-3-7(4-6-8)9-11-13-14-12-9/h3-6H,2H2,1H3,(H,11,12,13,14)
InChI Key:
FCSYWEHPHHOKOU-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)c1nnn[nH]1
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.08g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.216g/mol
Monoisotopic Mass:
218.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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