AG002NSO

2359-09-3 | 1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-

AG002NSO

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CAS Number	2359-09-3
Catalog Number	AG002NSO(AGN-PC-0JLPBM)
Chemical Name	1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-
EC Number	219-100-2
IUPAC Name	5-tert-butylbenzene-1,3-dicarboxylic acid
InChI	InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChI Key	BJLUCDZIWWSFIB-UHFFFAOYSA-N
MDL Number	MFCD00067047
Molecular Formula	C12H14O4
Molecular Weight	222.2372
SMILES	C(C)(C)(C)C=1C=C(C=C(C(=O)O)C1)C(=O)O
Synonyms	5-tert-Butylisophthalic acid, 2359-09-3, 5-(tert-Butyl)isophthalic acid, 5-tert-butylbenzene-1,3-dicarboxylic acid, 5-tert Butyl isophthalic acid, 1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-, BJLUCDZIWWSFIB-UHFFFAOYSA-N, 5-tert-Butyl-1,3-benzenedicarboxylic acid, 5-TERT-BUTYLISOPHTHALICACID, AC1L2OMX, AC1Q5TMT, 5-t-butylisophthalic acid, ACMC-2097am, 5-t-butyl isophthalic acid, SCHEMBL166878, 1,3-Benzenedicarboxylicacid, 5-(1,1-dimethylethyl)-, 5-tert-Butylisophthalic acid #, DTXSID0062345, CTK1A4095, Isophthalic acid, 5-tert-butyl-, ZINC389734, KS-00000UZ4, 5-tert-Butylisophthalic acid, 98%, EINECS 219-100-2, ANW-13724, BBL004109, MFCD00067047, STK895714, AKOS000121460, MCULE-4428096459, AC-12325, AJ-20927, TC-102468, 5-tert-Butyl-1,3-benzene-dicarboxylic acid, FT-0620782, H2565, ST50495798, 5-(tert-butyl)benzene-1,3-dicarboxylic acid, AE-562/43460179, I04-9709, CID75379, AR-1G9550, 5-tert-butyl-1,3-benzenedicarboxylicacid, B1380, 5-tert-Butylisophthalic acid, 98% - 100G 100g, 2467-02-9,

Complexity	268
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	2
Isotope Atom Count	0
Molecular Weight	222.24g/mol
Monoisotopic Mass	222.089g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	74.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

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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