AG003RS1

13531-48-1 | Methyl 3-cyanobenzoate

AG003RS1

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CAS Number	13531-48-1
Catalog Number	AG003RS1(AGN-PC-0JLULW)
Chemical Name	Methyl 3-cyanobenzoate
EC Number	620-003-6
IUPAC Name	methyl 3-cyanobenzoate
InChI	InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
InChI Key	XPBHWSMZTSSEJE-UHFFFAOYSA-N
MDL Number	MFCD00220156
Molecular Formula	C9H7NO2
Molecular Weight	161.1574
SMILES	C(=O)(OC)c1cc(C#N)ccc1
Synonyms	methyl 3-cyanobenzoate, 13531-48-1, Methyl m-cyanobenzoate, Benzoic acid, 3-cyano-, methyl ester, 3-Cyanobenzoic acid methyl ester, methyl-3-cyanobenzoate, METHYL3-CYANOBENZOATE, PubChem21088, ACMC-1BURK, AC1Q4RAN, Intermediates-ZCF02042, AC1L35NX, SCHEMBL60040, KSC180C9J, 3-CN-C6H4-COOCH3, Jsp002142, RARECHEM AL BF 0051, DTXSID4065521, 3-Cyanobenzok Acid Methyl Ester, CTK0I0194, KS-00000BEU, 3-cyano-benzoic acid methyl ester, XPBHWSMZTSSEJE-UHFFFAOYSA-N, ACN-S004175, ACT00888, ALBB-027292, BCP26761, ZINC2559224, AN-234, ANW-19825, CM-648, MFCD00220156, SBB064817, AKOS005146331, AC-7330, AS02421, CM12614, CS-W022828, MCULE-3148440004, RTC-062857, TRA0034364, AJ-40222, AK-44521, AS-14804, BR-44521, CJ-09455, M655, SC-18949, SY005747, DB-026650, ST2413351, TC-062857, 4CH-013264, AM20020421, FT-0083484, FT-0636911, EN300-84964, MFCD00220156 (98%), B-3171, 10661-EP2301536A1, 10661-EP2301538A1, 10661-EP2311455A1, 10661-EP2316452A1, 531M481, I01-5976, J-006681, J-522169, InChI=1/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H, C9H7NO2, C9-H7-N-O2, CID83554, AR-1J5137, A15205, 13670-39-8,

Complexity	216
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	161.048g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	161.16g/mol
Monoisotopic Mass	161.048g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H332-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338
UN Code	UN 3439

Certificate of Analysis

Lot Number