769152-35-4
4-(2-((3-CHLOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-BROMOBENZOATE
Name4-(2-((3-CHLOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-BROMOBENZOATE
FormulaC21 H15 Br Cl N3 O2 S
1Identification
【Name】
4-(2-((3-CHLOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-BROMOBENZOATE
【CAS】
【MDL】
MFCD05153555
【English Synonyms】
【Formula】
C21 H15 Br Cl N3 O2 S
【MolWeight】
488.792
【Inchi】
InChI=1S/C21H15BrClN3O2S/c22-19-7-2-1-6-18(19)20(27)28-17-10-8-14(9-11-17)13-24-26-21(29)25-16-5-3-4-15(23)12-16/h1-13H,(H2,25,26,29)/b24-13+
【InChIKey】
InChIKey=DUPXDQVETPDAPV-ZMOGYAJESA-N
【SMILES】
c1ccc(c(c1)C(=O)Oc2ccc(cc2)/C=N/NC(=S)Nc3cccc(c3)Cl)Br
【MOL File】
4-(2-((3-CHLOROANILI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:5
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-(2-((3-CHLOROANILINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-BROMOBENZOATE.cml