AG000X2D

127437-29-0 | 1,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-diethyl ester

AG000X2D

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CAS Number	127437-29-0
Catalog Number	AG000X2D(AGN-PC-0JNH3W)
Chemical Name	1,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-diethyl ester
IUPAC Name	diethyl 5-bromobenzene-1,3-dicarboxylate
InChI	InChI=1S/C12H13BrO4/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChI Key	ZDFHATYWKREQJF-UHFFFAOYSA-N
MDL Number	MFCD12913556
Molecular Formula	C12H13BrO4
Molecular Weight	301.1332
SMILES	CCOC(=O)C1=CC(=CC(=C1)Br)C(=O)OCC
Synonyms	Diethyl 5-bromoisophthalate, 127437-29-0, 1,3-Benzenedicarboxylic acid, 5-bromo-, diethyl ester, Diethyl 5-bromobenzene-1,3-dicarboxylate, AC1L4BSB, SCHEMBL2712707, CTK8C3210, DTXSID80155567, ZDFHATYWKREQJF-UHFFFAOYSA-N, KS-00000QW1, ZINC5858045, 5342AA, ANW-69817, MFCD12913556, 5-Bromoisophthalic acid diethyl ester, AKOS016001661, DS-3646, AJ-55088, AK100909, QC-10513, SY034692, AX8241816, TC-158562, ST24024731, TL80090616, MFCD12913556 (95%), J-520300, 1,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-diethyl ester, Diethyl5-bromoisophthalate, C12H13BrO4, CID182853,

Complexity	254
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	300g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	301.136g/mol
Monoisotopic Mass	300g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

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