CAS 1227583-91-6

1 2D Structure

CAS 1227583-91-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-6-chloropyridine-2-carbaldehyde

2.1.2 InChI

InChI=1S/C6H3BrClNO/c7-5-2-1-4(3-10)9-6(5)8/h1-3H

2.1.3 InChI Key

MUQCOACMBKSMMR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(N=C1C=O)Cl)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1227583-91-6

2. 5-bromo-6-chloropyridine-2-carbaldehyde

3. 5-bromo-6-chloro-pyridine-2-carbaldehyde

4. 2-pyridinecarboxaldehyde, 5-bromo-6-chloro-

5. Schembl18188493

6. Ampd00028

7. Dtxsid60856863

8. Mfcd16606501

9. Zinc79048175

10. Pb39968

11. Am807519

12. As-78840

13. Cs-0183182

14. A847007

2.3 Create Date

2013-09-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₃BrClNO
Molecular Weight	220.45 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	218.90865 g/mol
Monoisotopic Mass	218.90865 g/mol
Topological Polar Surface Area	30 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	133
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	1