AG003396

40018-25-5 | 3-(2-Chlorophenyl)-3-oxopropanenitrile

AG003396

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CAS Number	40018-25-5
Catalog Number	AG003396(AGN-PC-0KK6EX)
Chemical Name	3-(2-Chlorophenyl)-3-oxopropanenitrile
EC Number	609-772-9
IUPAC Name	3-(2-chlorophenyl)-3-oxopropanenitrile
InChI	InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChI Key	SBSWHTFHLWSSQS-UHFFFAOYSA-N
MDL Number	MFCD00051624
Molecular Formula	C9H6ClNO
Molecular Weight	179.6030
SMILES	ClC1=C(C=CC=C1)C(CC#N)=O
Synonyms	2-Chlorobenzoylacetonitrile, 40018-25-5, 3-(2-chlorophenyl)-3-oxopropanenitrile, (2-Chlorobenzoyl)acetonitrile, 2-CHLOROBENZOYLACETONITIRLE, SBSWHTFHLWSSQS-UHFFFAOYSA-N, MFCD00051624, PubChem12047, ACMC-1ARRA, 0-chlorocyanoacetophenone, AC1MC0L2, (o-Chlorobenzoyl)acetonitrile, SCHEMBL135637, 2'-Chloro-2-cyanoacetophenone, CTK3J2664, TIMTEC-BB SBB019129, DTXSID40370158, OTAVA-BB 1781754, 2'-CHLOROBENZOYLACETONITRILE, ALBB-027424, BUTTPARK 207\04-57, ZINC2510117, ANW-49930, CL8846, SBB019129, STK662209, 3-(chlorophenyl)-3-oxo-propionitrile, AKOS000170408, AS01389, FS-3216, MCULE-2036444474, TRA0056046, VZ24405, 2-(2-chlorophenyl)-2-oxoethyl cyanide, 3-(2-chloro-phenyl)-3-oxo-propionitrile, AJ-36377, benzenepropanenitrile, 2-chloro-beta-oxo-, BR-57150, CJ-08552, SY013582, AB0003361, AB1002466, DB-020918, RT-000876, ST2417343, ST4147375, 1-(2-CHLOROPHENYL)-2-CYANOETHANONE, 4CH-015087, A6686, AM20050186, FT-0604211, FT-0611921, W6044, M-4400, MFCD00051624 (97+%), 4001-82-5, null, C9H6ClNO, ZINC02510117, ACN-030481, CID2734201, (Methylmercapto)acetaldehyde Dimethyl Acetal, C2580, EC 609-772-9, N/A,

Complexity	218
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.014g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	179.603g/mol
Monoisotopic Mass	179.014g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	40.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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