AG00046Y

1013112-48-5 | Benzonitrile, 2-formyl-4,5-dimethoxy-

AG00046Y

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CAS Number	1013112-48-5
Catalog Number	AG00046Y(AGN-PC-0WANG4)
Chemical Name	Benzonitrile, 2-formyl-4,5-dimethoxy-
IUPAC Name	2-formyl-4,5-dimethoxybenzonitrile
InChI	InChI=1S/C10H9NO3/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4,6H,1-2H3
InChI Key	YNEXSTHJDYEIIP-UHFFFAOYSA-N
MDL Number	MFCD24678322
Molecular Formula	C10H9NO3
Molecular Weight	191.1834
SMILES	N#CC1=CC(OC)=C(OC)C=C1C=O
Synonyms	2-formyl-4,5-dimethoxybenzonitrile, 1013112-48-5, 4,5-Dimethoxy-2-formylbenzonitrile, SCHEMBL585015, KS-00000SPU, YNEXSTHJDYEIIP-UHFFFAOYSA-N, MFCD24678322, AKOS027250596, ZINC114153111, Benzonitrile, 2-formyl-4,5-dimethoxy-, AK316899, DS-11469,

Complexity	245
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	191.058g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	191.186g/mol
Monoisotopic Mass	191.058g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	59.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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