CAS 156755-23-6

1 2D Structure

CAS 156755-23-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-bromo-4-phenyl-3,4-dihydrochromen-2-one

2.1.2 InChI

InChI=1S/C15H11BrO2/c16-11-6-7-14-13(8-11)12(9-15(17)18-14)10-4-2-1-3-5-10/h1-8,12H,9H2

2.1.3 InChI Key

KFKFQGCDFMGUCH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(C2=C(C=CC(=C2)Br)OC1=O)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 156755-23-6

2. 6-bromo-3,4-dihydro-4-phenyl-2h-1-benzopyran-2-one

3. 6-bromo-4-phenyl-3,4-dihydrochromen-2-one

4. Ec 923-250-0

5. Schembl725197

6. 6-bromo-4-phenyl-2-chromanone

7. Dtxsid80387841

8. Cs-b0084

9. Mfcd03686976

10. Akos027383084

11. (+/-)-6-bromo-4-phenylchroman-2-one

12. 6-bromo-4-phenyl-3,4-dihydro-coumarine

13. Cs-14111

14. A18245

15. 755b236

16. Sr-01000250260

17. Sr-01000250260-1

18. 2h-1-benzopyran-2-one,6-bromo-3,4-dihydro-4-phenyl-,( Inverted Exclamation Marka)-

2.3 Create Date

2005-07-29

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₁BrO₂
Molecular Weight	303.15 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	301.99424 g/mol
Monoisotopic Mass	301.99424 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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