Barium 2-cyanoethyl phosphate

Catalog Number	ACM5015383-1
CAS	5015-38-3
Structure
Synonyms	Propanenitrile, 3-(phosphonooxy)-, barium salt (1:1)
Molecular Weight	286.37
Molecular Formula	C3H4BaNO4P
Canonical SMILES	C(COP(=O)([O-])[O-])C#N.[Ba+2]
InChI	InChI=1S/C3H6NO4P.Ba/c4-2-1-3-8-9(5,6)7;/h1,3H2,(H2,5,6,7);/q;+2/p-2
InChI Key	MRQIDZJGQMWVQR-UHFFFAOYSA-L
Melting Point	>300 °C
Purity	98%+
Exact Mass	286.893042
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Monoisotopic Mass	286.893042
Rotatable Bond Count	2
Topological Polar Surface Area	96.2