AG00IAZ4

621-50-1 | Benzeneacetonitrile, 3-nitro-

AG00IAZ4

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CAS Number	621-50-1
Catalog Number	AG00IAZ4(AGN-PC-0JKAFF)
Chemical Name	Benzeneacetonitrile, 3-nitro-
EC Number	210-689-1
IUPAC Name	2-(3-nitrophenyl)acetonitrile
InChI	InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
InChI Key	WAVKEPUFQMUGBP-UHFFFAOYSA-N
MDL Number	MFCD00041249
Molecular Formula	C8H6N2O2
Molecular Weight	162.1454
NSC Number	91037
SMILES	[N+](=O)([O-])C=1C=C(C=CC1)CC#N
Synonyms	2-(3-nitrophenyl)acetonitrile, 621-50-1, 3-Nitrophenylacetonitrile, m-Nitrobenzyl cyanide, 3-Nitrobenzyl cyanide, Benzeneacetonitrile, 3-nitro-, ACETONITRILE, (m-NITROPHENYL)-, (3-Nitrophenyl)acetonitrile, 3-Nitrobenzeneacetonitrile, (m-Nitrophenyl)acetonitrile, 3-Nitrophenylaceonitrile, EINECS 210-689-1, NSC 91037, BRN 1867862, WAVKEPUFQMUGBP-UHFFFAOYSA-N, 3-Nitro-benzyl-cyanid, m-nitrophenylacetonitrile, 3-nitrobenzeneacetonitril, AC1L1YWI, m-Nitro-phenylacetonitrile, 3-nitrophenyl acetonitrile, ACMC-1BEI0, 3-nitro-phenyl acetonitrile, 3-nitro-phenyl-acetonitrile, NCIOpen2_001332, Benzeneacetonitrile,3-nitro-, KSC614I2D, SCHEMBL347820, (3-Nitro-phenyl)-acetonitrile, (3-Nitrophenyl)acetonitrile #, 3-Nitrophenylacetonitrile, 99%, CTK5B4421, KS-00000MCK, DTXSID20211151, ACT00903, NSC91037, ZINC1586822, AB4030, ANW-49127, MFCD00041249, NSC-91037, AKOS000153479, Benzeneacetonitrile, 3-nitro- (9CI), AS01381, CM13731, CS-W004829, RTR-021364, AJ-27596, AK-76697, AM808231, AN-46709, AS-17559, BR-76697, CJ-05553, CJ-25323, LS-13298, SC-13284, AB0020012, AB1007728, DB-054077, ST2409304, TR-021364, 4CH-014601, FT-0616258, V0703, S-1526, W-105040, I14-25710, null, 3-Nitrobenzylcyanide, C8H6N2O2, C8-H6-N2-O2, CID12125, ACN-050396, 4-09-00-01687 (Beilstein Handbook Reference),

Complexity	213
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	162.043g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	162.148g/mol
Monoisotopic Mass	162.043g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	69.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H332
Packing Group
Precautionary statements	P280
UN Code

Certificate of Analysis

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