532422-87-0
5-BROMO-2-[[[(2-BROMO-5-NITROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name5-BROMO-2-[[[(2-BROMO-5-NITROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
FormulaC15 H9 Br2 N3 O5 S
1Identification
【Name】
5-BROMO-2-[[[(2-BROMO-5-NITROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03570032
【English Synonyms】
【Formula】
C15 H9 Br2 N3 O5 S
【MolWeight】
503.126
【Inchi】
InChI=1S/C15H9Br2N3O5S/c16-7-1-4-12(10(5-7)14(22)23)18-15(26)19-13(21)9-6-8(20(24)25)2-3-11(9)17/h1-6H,(H,22,23)(H2,18,19,21,26)
【InChIKey】
InChIKey=HMYTUELORYBHDF-UHFFFAOYSA-N
【SMILES】
c1cc(c(cc1[N+](=O)[O-])C(=O)NC(=S)Nc2ccc(cc2C(=O)O)Br)Br
【MOL File】
5-BROMO-2-[[[(2-BROM….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:8
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-BROMO-2-[[[(2-BROMO-5-NITROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml