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82544-82-9 | Methyl 4-(1H-tetrazol-5-yl)benzoate
CAS No: 82544-82-9 Catalog No: AG004UGL MDL No:MFCD20441656
Product Description
Catalog Number:
AG004UGL
Chemical Name:
Methyl 4-(1H-tetrazol-5-yl)benzoate
CAS Number:
82544-82-9
Molecular Formula:
C9H8N4O2
Molecular Weight:
204.1854
MDL Number:
MFCD20441656
IUPAC Name:
methyl 4-(2H-tetrazol-5-yl)benzoate
InChI:
InChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-6(3-5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13)
InChI Key:
CBKWLHIPINYCIR-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1[nH]nnn1
Properties
Complexity:
228
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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