CAS 39416-48-3

1 2D Structure

CAS 39416-48-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

molecular bromine;pyridin-1-ium;bromide

2.1.2 InChI

InChI=1S/C5H5N.Br2.BrH/c1-2-4-6-5-3-1;1-2;/h1-5H;;1H

2.1.3 InChI Key

VDCLSGXZVUDARN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=[NH+]C=C1.[Br-].BrBr

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Pyridine Hydrobromide Perbromide

2. Mfcd00013223

3. Pyridinium Hydrobromide Perbromide

4. Pyridinium Bromide Perbromide, Tech.

5. Monopyridin-1-iumtribromide

6. Pyridinium Tribromide (>90%)

7. Dtxsid80885771

8. Nsbnszaxnugwdj-uhfffaoysa-o

9. Akos016009291

10. As-11339

11. P0825

12. Pyridinium Tribromide, Technical Grade, 90%

2.3 Create Date

2007-01-10

3 Chemical and Physical Properties

Molecular Formula	C₅H₆Br₃N
Molecular Weight	319.82 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	14.1
Heavy Atom Count	9
Formal Charge	0
Complexity	30.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3