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148345-63-5 | Benzoic acid, 3-(2H-tetrazol-5-yl)-, methyl ester
CAS No: 148345-63-5 Catalog No: AG001FMG MDL No:MFCD20134211
Product Description
Catalog Number:
AG001FMG
Chemical Name:
Benzoic acid, 3-(2H-tetrazol-5-yl)-, methyl ester
CAS Number:
148345-63-5
Molecular Formula:
C9H8N4O2
Molecular Weight:
204.1854
MDL Number:
MFCD20134211
IUPAC Name:
methyl 3-(2H-tetrazol-5-yl)benzoate
InChI:
InChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-3-6(5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13)
InChI Key:
XHDHEDITROOBDC-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1)c1nn[nH]n1
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.065g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.189g/mol
Monoisotopic Mass:
204.065g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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