AG003IE3

4439-02-5 | 2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile

AG003IE3

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CAS Number	4439-02-5
Catalog Number	AG003IE3(AGN-PC-0JLR6W)
Chemical Name	2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile
EC Number	224-655-9
IUPAC Name	2-(1,3-benzodioxol-5-yl)acetonitrile
InChI	InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
InChI Key	ZQPBOYASBNAXOZ-UHFFFAOYSA-N
MDL Number	MFCD00005835
Molecular Formula	C9H7NO2
Molecular Weight	161.1574
SMILES	C(C#N)c1cc2c(cc1)OCO2
Synonyms	4439-02-5, 3,4-(Methylenedioxy)phenylacetonitrile, 1,3-Benzodioxole-5-acetonitrile, 3,4-Methylenedioxyphenylacetonitrile, 2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile, 3,4-Methylenedioxybenzyl Cyanide, 2-(1,3-benzodioxol-5-yl)acetonitrile, 1,3-Benzodioxol-5-ylacetonitrile, 2-(2H-1,3-benzodioxol-5-yl)acetonitrile, ZQPBOYASBNAXOZ-UHFFFAOYSA-N, MFCD00005835, 3,4-methylenedioxybenzylcyanide, Homopiperonylnitrile, Homopiperonylonitrile, AC1L2UNS, ACMC-1AML8, AC1Q4S1L, AC1Q4S3P, SCHEMBL141712, CTK3J6723, KS-00000LYG, KS-00003KAH, DTXSID50196149, a-cyano-3,4-methylenedioxytoluene, benzo[1,3]dioxole-5-acetonitrile, ZINC388274, 3,4-methylenedioxyphenylacetonitile, EINECS 224-655-9, (1,3-Benzodioxol-5-yl)acetonitrile, 1,3-Benzodioxol-5-ylacetonitrile #, ANW-13902, benzo[1,3]dioxol-5-yl-acetonitrile, CK1017, AKOS001359218, FS-1043, MCULE-8931650245, NE10408, RTR-017082, 2-(1,3-benzodioxol-5-yl)-acetonitrile, [3,4-(methylenedioxy)phenyl]acetonitrile, 443-92-5, 927-38-8, AJ-20523, SC-80540, SY031615, ZB011396, 3,4-METHYLENEDIOXYBENZENEACETONITRIL, AI3-21056, DB-021962, ST2416153, TR-017082, CS-0033767, FT-0614405, FT-0682041, M1923, ST50408041, V0186, 3,4-(Methylenedioxy)phenylacetonitrile, 99%, EN300-26831, MFCD00005835 (98%), 2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)ethanenitrile, I14-10303, I14-27491, 3-propylbenzoic acid, C9H7NO2, KST-1A9356, CID78178, AR-1B6515, ZINC00388274, ACN-029977, 4719-04-4,

Complexity	208
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	161.048g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	161.16g/mol
Monoisotopic Mass	161.048g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	42.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332
Packing Group
Precautionary statements	P280
UN Code	\N

Certificate of Analysis

Lot Number