AG0022F1

18086-24-3 | Benzeneacetonitrile, 2,5-dimethoxy-

AG0022F1

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CAS Number	18086-24-3
Catalog Number	AG0022F1(AGN-PC-0KKMI7)
Chemical Name	Benzeneacetonitrile, 2,5-dimethoxy-
IUPAC Name	2-(2,5-dimethoxyphenyl)acetonitrile
InChI	InChI=1S/C10H11NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5H2,1-2H3
InChI Key	DBKDGRJAFWDOOJ-UHFFFAOYSA-N
MDL Number	MFCD00016388
Molecular Formula	C10H11NO2
Molecular Weight	177.1998
SMILES	COC1=CC(CC#N)=C(OC)C=C1
Synonyms	2,5-Dimethoxyphenylacetonitrile, 18086-24-3, 2-(2,5-dimethoxyphenyl)acetonitrile, Benzeneacetonitrile,2,5-dimethoxy-, 2,5-Dimethyoxyphenylacetonitrile, PubChem12527, AC1Q4DJG, AC1MBY58, 2,5-Dimethoxybenzeneacetonitrile, SCHEMBL11825653, CTK4D7728, DTXSID70374326, (2,5-dimethoxyphenyl)acetonitrile, ZINC2565988, 9485AA, ANW-74720, MFCD00016388, AKOS006344166, VZ22795, AC-25728, AJ-41193, SC-46009, DB-020108, TR-008298, AM20030199, FT-0637647, ST24039119, C-5360, I01-6685, J-507352, C10H11NO2, ZINC02565988, ACN-050392, CID2758432,

Complexity	196
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	177.079g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	177.203g/mol
Monoisotopic Mass	177.079g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	42.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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