AG0039YT

642-91-1 | 2,1-benzoxazole-3-carboxylic acid

AG0039YT

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CAS Number	642-91-1
Catalog Number	AG0039YT(AGN-PC-0JNUM0)
Chemical Name	2,1-benzoxazole-3-carboxylic acid
IUPAC Name	2,1-benzoxazole-3-carboxylic acid
InChI	InChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-4H,(H,10,11)
InChI Key	PHYDLUSJJFZNFG-UHFFFAOYSA-N
MDL Number	MFCD02180526
Molecular Formula	C8H5NO3
Molecular Weight	163.1302
NSC Number	86917
SMILES	N=1OC(=C2C1C=CC=C2)C(=O)O
UNII	OF3RAC7IV3
Synonyms	642-91-1, 2,1-Benzisoxazole-3-carboxylic acid, benzo[c]isoxazole-3-carboxylic acid, 2,1-benzoxazole-3-carboxylic acid, Anthroxanic acid, NSC86917, UNII-OF3RAC7IV3, OF3RAC7IV3, NSC 86917, AC1Q5UIB, Maybridge1_005570, AC1L5YD4, 3-Carboxy-2,1-benzisoxazole, DivK1c_001858, SCHEMBL570621, 3-carboxy-2, 1-benzisoxazole, HMS557F04, ZINC70283, DTXSID00214408, PHYDLUSJJFZNFG-UHFFFAOYSA-N, ZX-AT000554, 9847AB, ANW-63376, CCG-51525, FCH918855, MFCD02180526, NSC-86917, OR8019, SBB087672, AKOS004119715, MCULE-8566101056, PS-6015, QC-1141, SDCCGMLS-0066192.P001, CDS1_000818, KS-000019U0, AC-26514, AJ-10251, AK-84490, SC-13253, TZ000948, AB0071887, AX8063793, TC-152121, CS-0038171, FT-0609015, 2,1-benzisoxazole-3-carboxylic acid, AldrichCPR, A834705, SR-01000640819-1, F2167-0177, I14-101765, C8H5NO3, AR-1D0021, CID258162, 2,1-BENZISOXAZOLE-3-CARBOXYLICACID, 2,1-Benzisoxazole-3-carboxylic acid (7CI,8CI,9CI), 64-95-9,

Complexity	195
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	163.027g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	163.132g/mol
Monoisotopic Mass	163.027g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	63.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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