531516-06-0
3,5-DIBROMO-2-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name3,5-DIBROMO-2-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
FormulaC17 H12 Br4 N2 O4 S
1Identification
【Name】
3,5-DIBROMO-2-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03565543
【English Synonyms】
【Formula】
C17 H12 Br4 N2 O4 S
【MolWeight】
659.974
【Inchi】
InChI=1S/C17H12Br4N2O4S/c1-7-2-8(18)5-12(21)15(7)27-6-13(24)22-17(28)23-14-10(16(25)26)3-9(19)4-11(14)20/h2-5H,6H2,1H3,(H,25,26)(H2,22,23,24,28)
【InChIKey】
InChIKey=KQBRNOYHCZMOBK-UHFFFAOYSA-N
【SMILES】
Cc1cc(cc(c1OCC(=O)NC(=S)Nc2c(cc(cc2Br)Br)C(=O)O)Br)Br
【MOL File】
3,5-DIBROMO-2-[[[[(2….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:6
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3,5-DIBROMO-2-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml