5-PHENYL-1H-TETRAZOLE, BARIUM SALT

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Keyword(s): Food Contact Chemicals ; Plastic additives
Molecule Category Free-form

Structure

InChI Key UWEHKQXAACULAX-UHFFFAOYSA-N
Smiles [Ba](n1nnnc1c2ccccc2)n3nnnc3c4ccccc4
InChI
InChI=1/2C7H5N4.Ba/c2*1-2-4-6(5-3-1)7-8-10-11-9-7;/h2*1-5H;/q2*-1;+2/rC14H10BaN8/c1-3-7-11(8-4-1)13-16-18-20-22(13)15-23-14(17-19-21-23)12-9-5-2-6-10-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N4.1/2Ba
Molecular Weight 428.01
AlogP 0.92
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 87.2
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 55719-88-5
NORMAN SUSDAT
CONTENTS