531545-30-9
4-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name4-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
FormulaC17 H14 Br2 N2 O4 S
1Identification
【Name】
4-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03566536
【English Synonyms】
【Formula】
C17 H14 Br2 N2 O4 S
【MolWeight】
502.182
【Inchi】
InChI=1S/C17H14Br2N2O4S/c1-9-6-11(18)7-13(19)15(9)25-8-14(22)21-17(26)20-12-4-2-10(3-5-12)16(23)24/h2-7H,8H2,1H3,(H,23,24)(H2,20,21,22,26)
【InChIKey】
InChIKey=AKDNLFOHFCXUPG-UHFFFAOYSA-N
【SMILES】
Cc1cc(cc(c1OCC(=O)NC(=S)Nc2ccc(cc2)C(=O)O)Br)Br
【MOL File】
4-[[[[(2,4-DIBROMO-6….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:6
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-[[[[(2,4-DIBROMO-6-METHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml