AG0006OR

1021298-68-9 | Benzonitrile, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-

AG0006OR

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CAS Number	1021298-68-9
Catalog Number	AG0006OR(AGN-PC-0WALP2)
Chemical Name	Benzonitrile, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-
IUPAC Name	2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzonitrile
InChI	InChI=1S/C16H10FN3O/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(21)20-19-15/h1-7H,8H2,(H,20,21)
InChI Key	LCPWJQRZOHAMOZ-UHFFFAOYSA-N
MDL Number	MFCD28133450
Molecular Formula	C16H10FN3O
Molecular Weight	279.2685
SMILES	N#CC1=CC(CC2=NNC(C3=C2C=CC=C3)=O)=CC=C1F
Synonyms	1021298-68-9, 2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzonitrile, 2-Fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzonitrile, 2-Fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzonitrile, SCHEMBL2473519, KS-00000TFJ, LCPWJQRZOHAMOZ-UHFFFAOYSA-N, MFCD28133450, AKOS027253282, ZINC139835897, AC-29314, AK203043, DS-10313, SY047477, MFCD28133450 (95%), 5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzonitrile, ACN-036808,

Complexity	495
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	279.081g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	279.274g/mol
Monoisotopic Mass	279.081g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	65.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

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