AG003LRE

7391-28-8 | 3-Oxo-3-(p-tolyl)propanenitrile

AG003LRE

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CAS Number	7391-28-8
Catalog Number	AG003LRE(AGN-PC-0U478R)
Chemical Name	3-Oxo-3-(p-tolyl)propanenitrile
IUPAC Name	3-(4-methylphenyl)-3-oxopropanenitrile
InChI	InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
InChI Key	AIECDYDQPCANJK-UHFFFAOYSA-N
MDL Number	MFCD00067895
Molecular Formula	C10H9NO
Molecular Weight	159.1846
SMILES	N#CCC(C1=CC=C(C)C=C1)=O
Synonyms	4-Methylbenzoylacetonitrile, 7391-28-8, 3-(4-Methylphenyl)-3-oxopropanenitrile, 4-Toluoylacetonitrile, p-Toluoylacetonitrile, 3-Oxo-3-(p-tolyl)propanenitrile, 3-oxo-3-p-tolylpropanenitrile, AIECDYDQPCANJK-UHFFFAOYSA-N, MFCD00067895, ACMC-20amdj, PubChem12072, AC1LAX0O, AC1Q2JNX, Maybridge1_004714, 4-Methyl-Benzoylacetonitrile, 4-Toluoylacetonitrile, 97%, SCHEMBL135383, 3-oxo-3-p-tolyl-propionitrile, CTK3J2774, HMS554O06, TOS-BB-1134, ZINC95728, DTXSID60334974, 4-Methylbenzoylacetonitrile, 99%, 3-oxo-3-(p-tolyl)-propionitrile, 5640AH, CCG-51701, KM1577, SBB005351, STL196554, AKOS000197381, 3-(4-Methylphenyl)-3-oxopropionitrile, MCULE-1429317674, VZ29408, 3-oxo-3-(4-methylphenyl)propanenitrile, AJ-10973, BP-12902, ST013921, ZB003349, 3-(4-Methyl-phenyl)-3-oxo-propionitrile, 3-(4-Methylphenyl)-3-oxopropanenitrile #, AB1007716, DB-055817, RT-001018, A9510, FT-0604218, SR-01000640987-1, I01-19398, 3-Oxo-3-p-tolylpropionitrile; 4-Methylbenzoylacetonitrile, C10H9NO, CID522513, ZINC00095728,

Complexity	205
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	1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
UN Code	\N

Certificate of Analysis

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