AG00IAUV

614-16-4 | Benzenepropanenitrile, b-oxo-

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CAS Number	614-16-4
Catalog Number	AG00IAUV(AGN-PC-0T0CZP)
Chemical Name	Benzenepropanenitrile, b-oxo-
EC Number	210-369-1
IUPAC Name	3-oxo-3-phenylpropanenitrile
InChI	InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
InChI Key	ZJRCIQAMTAINCB-UHFFFAOYSA-N
MDL Number	MFCD00001942
Molecular Formula	C9H7NO
Molecular Weight	145.1580
NSC Number	4713
SMILES	C(C1=CC=CC=C1)(=O)CC#N
UNII	AFI9JB57H3
Synonyms	3-O-3-phenylpropanenitrile, 3-oxo-3-phenylpropanenitrile, Benzoylacetonitrile, 3-Oxo-3-phenylpropanenitrile, 614-16-4, 2-Cyanoacetophenone, Phenacyl cyanide, 3-Oxo-3-phenyl-propionitrile, Cyanomethyl phenyl ketone, omega-Cyanoacetophenone, Acetonitrile, benzoyl-, Cyanoacetophenone, 3-Phenyl-3-ketopropionitrile, Benzenepropanenitrile, beta-oxo-, Benzoyl acetonitrile, Benzenepropanenitrile, .beta.-oxo-, 2-Cyanoacetyl phenone, alpha-Cyanoacetophenone, Acetophenone, 2-cyano-, 3-oxo-3-phenyl-propanenitrile, beta-Oxohydrocinnamonitrile, MFCD00001942, 2-CAYNOACETOPHENONE, UNII-AFI9JB57H3, beta-oxobenzenepropanenitrile, 3-Oxo-3-phenylpropionitrile, AFI9JB57H3, CHEBI:51855, ZJRCIQAMTAINCB-UHFFFAOYSA-N, Benzoylacetonitrile, 98+%, Hydrocinnamonitrile, beta-oxo-, NSC 4713, EINECS 210-369-1, PubChem14543, ACMC-209msg, Enamine_005459, AI3-04364, AC1Q5GSL, .alpha.-Cyanoacetophenone, .omega.-Cyanoacetophenone, ss--Oxohydrocinnamonitrile, Benzoylacetonitrile, 99%, 3-Oxo-3-phenylpropionitril, Benzenepropanenitrile, b-oxo-, KSC353A4R, SCHEMBL136826, AC1L21Y8, Acetonitrile, benzoyl- (8CI), AMBZ0088, beta-oxo-2-benzenepropanenitrile, CHEMBL3251047, DTXSID7060629, CTK2F3048, TOS-BB-1131, ZINC74119, ZJRCIQAMTAINCB-UHFFFAOYSA-, Hydrocinnamonitrile, .beta.-oxo-, NSC4713, QCR-240, HMS1409I03, KS-000007XQ, NSC-4713, ANW-33806, BBL004559, CL8636, RW2699, SBB004121, STK331099, AKOS000206307, CS-W004658, EH00688, MCULE-2784311288, RP20985, RP20986, RTC-010410, 3-oxidanylidene-3-phenyl-propanenitrile, AC-20652, AJ-10312, AK-43072, AN-21636, BR-43072, CJ-00578, Q297, SC-17879, ST023490, SY011838, TS-01896, ZB002659, DB-000267, TC-010410, AM20060386, B0098, C3314, FT-0612106, ST24028606, EN300-17202, MFCD00001942 (98%), C-4782, 48114-EP2311846A1, A833208, AC-907/25014239, I01-0147, J-513011, Q-101252, Z56899088, F0001-1618, InChI=1/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2, 51978-18-8, C9H7NO, C9-H7-N-O, CID64799, ACN-030180, Benzoylacetonitrile, 98% - 100G 100g, A8519,

Complexity	183
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	145.053g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	145.161g/mol
Monoisotopic Mass	145.053g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	40.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number