Geometry & MOs

Info

ID:	409086
PubChem CID:	135081861
Reduced:	O8C60H79 (2)
Stoich.:	A8B60C79 (2)
Weight, g/mol:	138.010876
ΔH_f, kcal/mol:	-420.6
Dipole, Da:	4.66
IP(EA), eV:	-8.01(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,3,2-benzoxazaphosphol-3-ium

Drug info:

Smile

CC(C)(C)C1=CC2=C3C(=C1)CC4=CC(=CC(=C4OCC(=O)OC(C)(C)C)CC5=C(C(=CC(=C5)C(C)(C)C)CC6=C(C(=CC(=C6)C(C)(C)C)CC7=CC(=CC(=C7C(C)(C)C)CC8=CC(=CC(=C8OCC(=O)OC(C)(C)C)CC9=CC(=CC(=C9O)CC1=C(C(=CC(=C1)C(C)(C)C)C2)OCC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)OCC1=CC=C(CO3)C=C1)OCC(=O)OC(C)(C)C)O)C(C)(C)C

DOS

IR

Vibrations