531536-31-9
5-BROMO-2-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name5-BROMO-2-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
FormulaC17 H13 Br3 N2 O4 S
1Identification
【Name】
5-BROMO-2-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03566925
【English Synonyms】
【Formula】
C17 H13 Br3 N2 O4 S
【MolWeight】
581.078
【Inchi】
InChI=1S/C17H13Br3N2O4S/c1-8-4-10(19)6-12(20)15(8)26-7-14(23)22-17(27)21-13-3-2-9(18)5-11(13)16(24)25/h2-6H,7H2,1H3,(H,24,25)(H2,21,22,23,27)
【InChIKey】
InChIKey=WPVZREYGRMGCCS-UHFFFAOYSA-N
【SMILES】
Cc1cc(cc(c1OCC(=O)NC(=S)Nc2ccc(cc2C(=O)O)Br)Br)Br
【MOL File】
5-BROMO-2-[[[[(2,4-D….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
5-BROMO-2-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml