AG002N4U

23405-32-5 | Methyl phthalide-5-carboxylate

AG002N4U

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CAS Number	23405-32-5
Catalog Number	AG002N4U(AGN-PC-040WML)
Chemical Name	Methyl phthalide-5-carboxylate
IUPAC Name	methyl 1-oxo-3H-2-benzofuran-5-carboxylate
InChI	InChI=1S/C10H8O4/c1-13-9(11)6-2-3-8-7(4-6)5-14-10(8)12/h2-4H,5H2,1H3
InChI Key	DEVJBGUKNZVBFW-UHFFFAOYSA-N
MDL Number	MFCD11046461
Molecular Formula	C10H8O4
Molecular Weight	192.1681
SMILES	O=C1c2c(CO1)cc(cc2)C(=O)OC
Synonyms	23405-32-5, 5-carbomethoxyphthalide, Methyl 1-oxo-1,3-dihydroisobenzofuran-5-carboxylate, Methyl phthalide-5-carboxylate, Methyl 1-oxo-1,3-dihydro-2-benzofuran-5-carboxylate, ACMC-1CBFO, SCHEMBL3029409, CTK4F1410, DTXSID80632707, DEVJBGUKNZVBFW-UHFFFAOYSA-N, 1554AB, ANW-25116, CC-876, FCH887488, MFCD11046461, ZINC21982637, AKOS006306843, DS-3726, ACM23405325, AJ-79119, AK107976, AX8243151, TC-113861, B-8871, 405C325, I14-11695, 1-Oxo-1,3-dihydroisobenzofuran-5-carboxylic acid methyl ester, 5-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-, methyl ester, 5-Isobenzofurancarboxylicacid, 1,3-dihydro-1-oxo-, methyl ester, C10H8O4,

Complexity	261
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	192.042g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	192.17g/mol
Monoisotopic Mass	192.042g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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