2,9-Dimethyl-1,10-phenanthroline hemihydrate

Catalog Number	ACM34302697-1
CAS	34302-69-7
Structure
Synonyms	Neocuproine hemihydrate
IUPAC Name	2,9-dimethyl-1,10-phenanthroline;hydrate
Molecular Weight	434.53
Molecular Formula	C28H26N4O
Canonical SMILES	CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C.CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C.O
InChI	IEBXFSLFDFHSRD-UHFFFAOYSA-N
InChI Key	InChI=1S/2C14H12N2.H2O/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h2*3-8H,1-2H3;1H2
Melting Point	159-164 °C
Purity	98%
Appearance	White crystalline powder
Exact Mass	434.21066147
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Monoisotopic Mass	434.21066147
Rotatable Bond Count	0
Topological Polar Surface Area	52.6 Ų