AG003JQR

53882-81-8 | 3-Oxo-3-(m-tolyl)propanenitrile

AG003JQR

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CAS Number	53882-81-8
Catalog Number	AG003JQR(AGN-PC-0SG4YK)
Chemical Name	3-Oxo-3-(m-tolyl)propanenitrile
IUPAC Name	3-(3-methylphenyl)-3-oxopropanenitrile
InChI	InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3
InChI Key	IVLKDYOTZMFMLO-UHFFFAOYSA-N
MDL Number	MFCD00067922
Molecular Formula	C10H9NO
Molecular Weight	159.1846
SMILES	CC1=CC=CC(=C1)C(=O)CC#N
Synonyms	3-Methylbenzoylacetonitrile, 53882-81-8, 3-(3-Methylphenyl)-3-oxopropanenitrile, 3-Oxo-3-(m-tolyl)propanenitrile, m-Toluoylacetonitrile, 3-Toluoylacetonitrile, 3-oxo-3-m-tolylpropanenitrile, IVLKDYOTZMFMLO-UHFFFAOYSA-N, MFCD00067922, PubChem12073, AC1L3MHF, Maybridge1_004502, ACMC-1ALB6, AC1Q2N6G, SCHEMBL135970, CTK3J3222, HMS554E14, ZINC96026, DTXSID50202138, 3-(m-tolyl)-3-oxo-propanenitrile, SBB087366, STL169152, AKOS000206402, MCULE-4847508865, NE35009, RP02088, VZ27104, AJ-10991, AN-40662, ZB003358, 3-(3-Methylphenyl)-3-oxopropanenitrile #, DB-052418, RT-001339, FT-0604219, ST50824737, Y9389, 882M818, J-513003, I01-19967, C10H9NO, CID143105, ZINC00096026, A7824,

Complexity	213
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	159.068g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	159.188g/mol
Monoisotopic Mass	159.068g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	40.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332-H315-H319-H335
Packing Group
Precautionary statements	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
UN Code

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