532942-04-4
5-BROMO-2-[[[[(2-CHLOROPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name5-BROMO-2-[[[[(2-CHLOROPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
FormulaC16 H12 Br Cl N2 O4 S
1Identification
【Name】
5-BROMO-2-[[[[(2-CHLOROPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03570936
【English Synonyms】
【Formula】
C16 H12 Br Cl N2 O4 S
【MolWeight】
443.704
【Inchi】
InChI=1S/C16H12BrClN2O4S/c17-9-5-6-12(10(7-9)15(22)23)19-16(25)20-14(21)8-24-13-4-2-1-3-11(13)18/h1-7H,8H2,(H,22,23)(H2,19,20,21,25)
【InChIKey】
InChIKey=KRDIBHCVFAQKEM-UHFFFAOYSA-N
【SMILES】
c1ccc(c(c1)OCC(=O)NC(=S)Nc2ccc(cc2C(=O)O)Br)Cl
【MOL File】
5-BROMO-2-[[[[(2-CHL….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:6
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-BROMO-2-[[[[(2-CHLOROPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml