535979-60-3
5-[[[[(4-BROMOPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-2-CHLORO-BENZOIC ACID
Name5-[[[[(4-BROMOPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-2-CHLORO-BENZOIC ACID
FormulaC16 H12 Br Cl N2 O4 S
1Identification
【Name】
5-[[[[(4-BROMOPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-2-CHLORO-BENZOIC ACID
【CAS】
【MDL】
MFCD03573251
【English Synonyms】
【Formula】
C16 H12 Br Cl N2 O4 S
【MolWeight】
443.704
【Inchi】
InChI=1S/C16H12BrClN2O4S/c17-9-1-4-11(5-2-9)24-8-14(21)20-16(25)19-10-3-6-13(18)12(7-10)15(22)23/h1-7H,8H2,(H,22,23)(H2,19,20,21,25)
【InChIKey】
InChIKey=CYPSAKUTUMALJR-UHFFFAOYSA-N
【SMILES】
c1cc(ccc1OCC(=O)NC(=S)Nc2ccc(c(c2)C(=O)O)Cl)Br
【MOL File】
5-[[[[(4-BROMOPHENOX….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-[[[[(4-BROMOPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-2-CHLORO-BENZOIC ACID.cml