AG00DGPN

52798-00-2 | Methyl (3-cyanophenyl)acetate

AG00DGPN

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CAS Number	52798-00-2
Catalog Number	AG00DGPN(AGN-PC-0K6A46)
Chemical Name	Methyl (3-cyanophenyl)acetate
IUPAC Name	methyl 2-(3-cyanophenyl)acetate
InChI	InChI=1S/C10H9NO2/c1-13-10(12)6-8-3-2-4-9(5-8)7-11/h2-5H,6H2,1H3
InChI Key	SGEWFZYSRHJDRN-UHFFFAOYSA-N
MDL Number	MFCD04038679
Molecular Formula	C10H9NO2
Molecular Weight	175.1840
SMILES	O=C(OC)CC1=CC=CC(C#N)=C1
Synonyms	Methyl (3-cyanophenyl)acetate, Methyl 2-(3-cyanophenyl)acetate, 52798-00-2, Benzeneacetic acid,3-cyano-, methyl ester, Benzeneacetic acid, 3-cyano-, methyl ester, Methyl(3-cyanophenyl)acetate, ACMC-209l1u, Methyl 3-cyanophenylacetate, AC1LTT90, Methyl-(3-cyanophenyl)acetate, SCHEMBL2662070, CTK4J6523, DTXSID90363838, SGEWFZYSRHJDRN-UHFFFAOYSA-N, ZINC1436089, 7468AB, AB3947, ANW-31552, MFCD04038679, 3-Cyanobenzeneacetic acid methyl ester, AKOS006295666, AC-1801, (3-cyano-phenyl)acetic acid methyl ester, AJ-25965, AN-14599, AS-44741, BC223722, CJ-05006, (3-Cyano-phenyl)-acetic Acid Methyl Ester, TC-120297, K-9619, M30370, METHYL ACETATE, C10H9NO2, 2-(3-cyanophenyl)propanoic acid, CID1514291, A7710,

Complexity	228
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	175.063g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	175.187g/mol
Monoisotopic Mass	175.063g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

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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