AG002ACW

20576-82-3 | 1,4-Benzenedicarboxylic acid, 1-(1,1-dimethylethyl) ester

AG002ACW

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CAS Number	20576-82-3
Catalog Number	AG002ACW(AGN-PC-0LVHZ7)
Chemical Name	1,4-Benzenedicarboxylic acid, 1-(1,1-dimethylethyl) ester
IUPAC Name	4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
InChI	InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChI Key	ILBDCOLCHNVWNS-UHFFFAOYSA-N
MDL Number	MFCD04037901
Molecular Formula	C12H14O4
Molecular Weight	222.2372
SMILES	O=C(OC(C)(C)C)C1=CC=C(C(O)=O)C=C1
Synonyms	4-(tert-Butoxycarbonyl)benzoic acid, 20576-82-3, 4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic Acid, 4-[(tert-butoxy)carbonyl]benzoic acid, AC1MC3UB, tert-Butyl 4-carboxybenzoate, SCHEMBL527251, CTK7F6950, 4-(t-butoxycarbonyl)benzoic acid, DTXSID90375436, ILBDCOLCHNVWNS-UHFFFAOYSA-N, terephthalic acid-tert.butyl-ester, ZINC153961, terephthalic acid mono-t-butyl ester, ANW-54977, MFCD04037901, RW2834, SBB096304, AKOS015838019, CM12554, CS-W005067, MCULE-3909045213, PS-5977, QC-2410, terephthalic acid mono tert butyl ester, terephthalic acid mono tert-butyl ester, VZ27953, 4-[(tert-butyl)oxycarbonyl]benzoic acid, AJ-13128, AK-81847, DA-07564, SC-25956, SY059446, DB-006559, TR-009614, 4CH-000525, FT-0600869, ST24028838, Z1787, MFCD04037901 (95%), K-5985, A814713, 4-[(2-methylpropan-2-yl)oxy-oxomethyl]benzoic acid, J-013433, I01-13178, Z1575143817, 1,4-Benzenedicarboxylicacid, 1-(1,1-dimethylethyl) ester, C12H14O4, CID2760954, 1,4-Benzenedicarboxylic acid, 1-(1,1-dimethylethyl) ester, 263021-30-3,

Complexity	269
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	222.089g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	222.24g/mol
Monoisotopic Mass	222.089g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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