AG00702X

21667-62-9 | 3-(3-Chlorophenyl)-3-oxopropanenitrile

AG00702X

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CAS Number	21667-62-9
Catalog Number	AG00702X(AGN-PC-0QY7KX)
Chemical Name	3-(3-Chlorophenyl)-3-oxopropanenitrile
IUPAC Name	3-(3-chlorophenyl)-3-oxopropanenitrile
InChI	InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChI Key	IUDFNNHFARLIPF-UHFFFAOYSA-N
MDL Number	MFCD00067891
Molecular Formula	C9H6ClNO
Molecular Weight	179.6030
NSC Number	31892
SMILES	C1=C(C(CC#N)=O)C=CC=C1Cl
Synonyms	3-Chlorobenzoylacetonitrile, 21667-62-9, 3-(3-chlorophenyl)-3-oxopropanenitrile, 3-Chlorophenacylcyanide, (3-chlorobenzoyl)acetonitrile, IUDFNNHFARLIPF-UHFFFAOYSA-N, MFCD00067891, 3-(3-chlorophenyl)-3-oxo-propanenitrile, NSC31892, beta-ketonitrile 5b, PubChem12046, m-Chlorophenacyl cyanide, ACMC-1CQMB, AC1L3HUH, Maybridge1_004670, AC1Q3I0A, SCHEMBL134693, 3'-Chloro-2-cyanoacetophenone, CHEMBL228247, 2-(3-Chlorobenzoyl)acetonitrile, BDBM16185, CTK3J3082, HMS554M06, KS-00000MXI, ZINC95614, DTXSID20176054, 3-CHLOROBENZOYLACETONITIRLE, 3-Chlorobenzoylacetonitrile, 97%, ANW-49786, CL8860, NSC-31892, SBB089582, AKOS000206305, AA-0866, AN-4566, CS-W019269, MCULE-3753601121, RP03166, RTR-036159, 3-(3-chlorophenyl)-3-oxo-propionitrile, AJ-10970, AK-73097, BR-73097, CJ-00737, SC-53283, SY037741, ZB003344, AB0023440, AB1002467, DB-045661, ST2417357, TR-036159, 4CH-015088, A4657, AM20061107, Benzenepropanenitrile, 3-chloro-.beta.-oxo-, FT-0604210, ST50406922, W4494, EN300-24692, MFCD00067891 (97%), S-1641, W-206666, I14-28544, Z203240844, 3-Chloro-|A-oxobenzenepropanenitrile; 3-Chlorophenacyl cyanide; 3-Oxo-3-(3-chlorophenyl)propionitrile, C9H6ClNO, CID140855, 3-Chlorobenzoylacetonitrile, 98% - 1G 1g, C2581, 40018-25-5,

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	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H319-H332
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number