AG005AAM

82104-74-3 | 1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile

AG005AAM

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CAS Number	82104-74-3
Catalog Number	AG005AAM(AGN-PC-0JWK64)
Chemical Name	1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile
EC Number	279-900-2
IUPAC Name	1-oxo-3H-2-benzofuran-5-carbonitrile
InChI	InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
InChI Key	XEEGWTLAFIZLSF-UHFFFAOYSA-N
MDL Number	MFCD01072882
Molecular Formula	C9H5NO2
Molecular Weight	159.1415
SMILES	O=C1c2c(CO1)cc(cc2)C#N
Synonyms	5-Cyanophthalide, 82104-74-3, 1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile, 5-cyano phthalide, 5-Cyano-3H-isobenzofuranone, 1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile, 1-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile, 1-oxo-3H-2-benzofuran-5-carbonitrile, 1-oxo-3H-isobenzofuran-5-carbonitrile, AK-88401, 1,3-Dihydro-1-oxo-5-isobenzofurancarbonitrile, 5-Isobenzofurancarbonitrile, 1,3-dihydro-1-oxo-, AR-011/40257489, W-104188, 5-Cyanophthalid, EINECS 279-900-2, AC1LGH6V, AC1Q4RGB, 5-Cyanophthalide, 97%, ACMC-209pn1, 1-oxo-1,3-dihydro-2-benzofuran-5-carbonitril, EC 279-900-2, SCHEMBL1641, KSC448C0F, CTK3E8102, KS-00000NGG, XEEGWTLAFIZLSF-UHFFFAOYSA-N, ZINC337934, BCP13095, ANW-37499, CC0120, MFCD01072882, Phthalide-5-carboxylic acid; Nitrile, SBB067020, AKOS015836116, AC-5340, CHM0027118, CS-W016184, FCH1122358, LS11431, RP17874, RTR-025701, TRA0051781, AJ-19886, AN-11103, AS-11983, BP-12876, CC-21679, CJ-02979, OR315729, SC-13804, ZB010888, 1-oxo-3-hydroisobenzofuran-5-carbonitrile, AB0011104, AX8008400, DB-056572, ST2403491, TL8005440, TR-025701, FT-0620351, 1-oxidanylidene-3H-2-benzofuran-5-carbonitrile, M-3032, 104C743, A840246, C-03882, I14-0594, 5-Cyano-phthalide, C9H5NO2, C9-H5-N-O2, ACN-S005437, AR-1C5046, CID821218, ZINC00337934, CS-O-06295, 5-Cyanophthalide, 99% - 25G 25g, C2001, 83333-19-1,

Complexity	253
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	159.032g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	159.144g/mol
Monoisotopic Mass	159.032g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332
Packing Group
Precautionary statements	P280
UN Code	\N

Certificate of Analysis

Lot Number