AG0037F6

4792-29-4 | 5-Isobenzofurancarboxylicacid, 1,3-dihydro-1-oxo-

AG0037F6

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CAS Number	4792-29-4
Catalog Number	AG0037F6(AGN-PC-0JLREX)
Chemical Name	5-Isobenzofurancarboxylicacid, 1,3-dihydro-1-oxo-
EC Number	225-343-5
IUPAC Name	1-oxo-3H-2-benzofuran-5-carboxylic acid
InChI	InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
InChI Key	QTWUWCFGWYYRRL-UHFFFAOYSA-N
MDL Number	MFCD04117971
Molecular Formula	C9H6O4
Molecular Weight	178.1415
SMILES	OC(=O)c1ccc2c(c1)COC2=O
Synonyms	5-Carboxyphthalide, 4792-29-4, 1-Oxo-1,3-dihydroisobenzofuran-5-carboxylic acid, 5-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-, 1-oxo-1,3-dihydro-2-benzofuran-5-carboxylic acid, 1,3-Dihydro-1-oxoisobenzofuran-5-carboxylic acid, 1-oxo-3H-2-benzofuran-5-carboxylic acid, 5-Isobenzofurancarboxylicacid, 1,3-dihydro-1-oxo-, 1,3-dihydro-1-oxo-5-isobenzofurancarboxylic acid, 5-Carboxyl-phthalide, 5Carboxyphthalid, 5-carbophthalide, 5-Carboxyphthalid, EINECS 225-343-5, ACMC-1AQBX, AC1L2VEG, 5-carboxyphthalide, AldrichCPR, AC1Q5U20, SCHEMBL1407977, CTK1D8495, DTXSID00197348, QTWUWCFGWYYRRL-UHFFFAOYSA-N, ZINC2529217, ZX-AT018763, ANW-30584, CC-877, FCH919624, MFCD04117971, SBB067019, AKOS004123341, ACM4792294, OR11405, SB21801, AJ-38409, AK106288, AS-47186, S424, AX8054065, TL8006532, TR-017581, CS-0050454, FT-0655026, 1-oxo-3-hydroisobenzofuran-5-carboxylic acid, B-2428, 792C294, 1,3-Dihydro-1-oxo-2-benzofuran-5-carboxylic acid, 1-oxo-1,3-dihydro-isobenzofuran-5-carboxylic acid, I14-0587, C9H6O4, C9-H6-O4, CID78517, AR-1C5047, ACN-053876, 1-Oxo-1,3-dihydroisobenzofuran-5-carboxylicacid, 1,3-DIHYDRO-1-OXOISOBENZOFURAN-5-CARBOXYLICACID, 5067-24-3,

Complexity	248
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	178.027g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	178.143g/mol
Monoisotopic Mass	178.027g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.3

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

Lot Number