CAS 2224-83-1

1 2D Structure

CAS 2224-83-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-chlorophenyl)-2,3-benzoxazin-1-one

2.1.2 InChI

InChI=1S/C14H8ClNO2/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(17)18-16-13/h1-8H

2.1.3 InChI Key

WFOBHUVYJHLWLG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=NOC2=O)C3=CC=C(C=C3)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2224-83-1

2. 4-(p-chlorophenyl)-1h-2,3-benzoxazin-1-one

3. Nsc303585

4. 4-(4-chlorophenyl)-1h-2,3-benzoxazin-1-one

5. 4-(4'-chlorophenyl)-1h-2,3-benzoxazine-1-one

6. Schembl6271963

7. Dtxsid80316454

8. Zinc1567392

9. Mfcd12913599

10. Nsc-303585

11. Ag-670/36994006

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₈ClNO₂
Molecular Weight	257.67 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	257.0243562 g/mol
Monoisotopic Mass	257.0243562 g/mol
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	361
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

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