AG002R94

25978-68-1 | Benzoic acid, 4-cyano-3-methyl-, methyl ester

AG002R94

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CAS Number	25978-68-1
Catalog Number	AG002R94(AGN-PC-02TB1T)
Chemical Name	Benzoic acid, 4-cyano-3-methyl-, methyl ester
IUPAC Name	methyl 4-cyano-3-methylbenzoate
InChI	InChI=1S/C10H9NO2/c1-7-5-8(10(12)13-2)3-4-9(7)6-11/h3-5H,1-2H3
InChI Key	LIXWSMOADOOTOR-UHFFFAOYSA-N
MDL Number	MFCD11655969
Molecular Formula	C10H9NO2
Molecular Weight	175.1840
SMILES	O=C(OC)C1=CC=C(C#N)C(C)=C1
Synonyms	Methyl 4-cyano-3-methylbenzoate, 25978-68-1, 4-Cyano-3-methylBenzoic acid methyl ester, Benzoic acid, 4-cyano-3-methyl-, methyl ester, AK-79398, 4-Cyano-3-methyl-benzoic acid methyl ester, methyl4-cyano-3-methylbenzoate, Intermediates-ZCF02693, KSC495O8N, SCHEMBL536163, BEN204, CTK3J5786, Methyl 3-methyl-4-cyanobenzoate, DTXSID10601567, LIXWSMOADOOTOR-UHFFFAOYSA-N, ACT07417, KS-00000HS0, ANW-54213, CL8570, FC1131, MFCD11655969, ZINC63772420, AKOS015919759, AM84018, CM12629, CS-W022852, DS-1731, FCH1184447, FS-3321, ACM25978681, AC-26034, BR-79398, CJ-20957, AB0023794, AJ-114539, AX8160613, DB-011607, RT-002699, 4CH-008617, FT-0081517, FT-0651168, ST24031103, W4931, 4-Cyano-3-methylBenzoic acid methyl ester, S-3358, 699M516, C10H9NO2, A11588,

Complexity	241
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	2
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P280-P305+P351+P338-P310
UN Code

Certificate of Analysis

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