AG002JQF

20850-49-1 | Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)-

AG002JQF

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CAS Number	20850-49-1
Catalog Number	AG002JQF(AGN-PC-0QWO72)
Chemical Name	Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)-
EC Number	244-082-8
IUPAC Name	2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile
InChI	InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3
InChI Key	NFXAXMOAVPLEBH-UHFFFAOYSA-N
MDL Number	MFCD00017563
Molecular Formula	C13H17NO2
Molecular Weight	219.2796
SMILES	CC(C)C(C1=CC=C(OC)C(OC)=C1)C#N
Synonyms	20850-49-1, 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile, 3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile, 2-(3,4-Dimethoxyphenyl)-3-methylbutyronitrile, 2-(3,4-Dimethoxy pheny)-3-methylbutyronitrile, NFXAXMOAVPLEBH-UHFFFAOYSA-N, 2-(3,4-Dimethoxyphenyl)-3-methylbutylnitrile, 2-(3,4-dimethoxyphenyl)-3-methyl-butanenitrile, W-107588, Verapamil Impurity K, AC1L3HRU, AC1Q4QMA, Maybridge3_001601, Isopropyl Veratryl Cyanide, Oprea1_171110, alpha-isopropylveratryl cyanide, ARONIS23866, alpha-isopropyl-veratryl cyanide, SCHEMBL1640618, alpha-Isopropylhomoveratronitrile, Jsp004282, CTK1A1877, BBC/151, HMS1435I17, BB_NC-00778, ZX-AS004368, EINECS 244-082-8, BBL029021, MFCD00800230, SBB063546, STK525022, AKOS005111167, AC-1453, AS-5254, MCULE-2311163166, ACM20850491, IDI1_012988, KS-000046I1, NCGC00261982-01, alpha-Isopropyl-3,4-dimethoxybenzylcyanid, AN-14884, BC214929, OR346216, P803, BB0293343, BC4712947, DB-045407, TR-009808, FT-0638052, ST45053238, AZ0001-0369, EC 244-082-8, Z-0872, 2-(3,4-dimethoxyphenyl)-2-isopropylacetonitrile, alpha-Isopropyl-3,4-dimethoxybenzeneacetonitrile, 2-(3',4'-dimethoxyphenyl)-3-methylbutyronitrile, 2-(3,4-Dimethoxy-phenyl)-3-methyl-butyronitrile, 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile #, 850M491, A814972, C-36653, I01-2070, (2RS)-2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile, BRD-A05566309-001-01-8, (+/-)-2-(i-propyl)-2-(3,4-dimethoxyphenyl)acetonitrile, Benzeneacetonitrile, 3,4-dimethoxy-alpha-(1-methylethyl)-, Benzeneacetonitrile, 3,4-dimethoxy-.alpha.-(1-methylethyl)-, UNII-1Z42YUG42K, 1Z42YUG42K, C13H17NO2, CID89396, AR-1C7110, ZINC00082538, 2138-24-1,

Complexity	256
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	219.126g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	219.284g/mol
Monoisotopic Mass	219.126g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	42.2A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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