532414-71-4
2-[[[(2-BROMO-5-NITROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-5-CHLORO-BENZOIC ACID
Name2-[[[(2-BROMO-5-NITROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-5-CHLORO-BENZOIC ACID
FormulaC15 H9 Br Cl N3 O5 S
1Identification
【Name】
2-[[[(2-BROMO-5-NITROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-5-CHLORO-BENZOIC ACID
【CAS】
【MDL】
MFCD03569661
【English Synonyms】
【Formula】
C15 H9 Br Cl N3 O5 S
【MolWeight】
458.675
【Inchi】
InChI=1S/C15H9BrClN3O5S/c16-11-3-2-8(20(24)25)6-9(11)13(21)19-15(26)18-12-4-1-7(17)5-10(12)14(22)23/h1-6H,(H,22,23)(H2,18,19,21,26)
【InChIKey】
InChIKey=RBEMGKIISDLLOI-UHFFFAOYSA-N
【SMILES】
c1cc(c(cc1[N+](=O)[O-])C(=O)NC(=S)Nc2ccc(cc2C(=O)O)Cl)Br
【MOL File】
2-[[[(2-BROMO-5-NITR….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
2-[[[(2-BROMO-5-NITROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-5-CHLORO-BENZOIC ACID.cml