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2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride

2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride

Catalog:	BB073155
Product Name:	2,9-dimethyl-1,10-phenanthroline;hydrate;hydrochloride
Synonyms:	2,9-Dimethyl-1,10-phenanthroline hydrochloride hydrate; Neocuproine hydrochloride monohydrate; 2,9-DIMETHYL-1,10-PHENANTHROLINE HYDROCHLORIDE MONOHYDRATE; 2,9-dimethyl-1,10-phenanthroline Hydrate Hydrochloride; 2,9-dimethyl-1,10-phenanthroline; hydrochloride

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2,9-dimethyl-1,10-phenanthrolinehydratehydrochloride
Molecular Weight:	208.26 + 36.46 + 18.02
Molecular Formula:	C14H15ClN2O
Canonical SMILES:	CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C.O.Cl
InChI:	InChI=1S/C14H12N2.ClH.H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H31H1H2
InChI Key:	APDYLFLZNGECIM-UHFFFAOYSA-N

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	262.0872908
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	262.0872908
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0