769151-90-8
4-(2-(ANILINOCARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-BROMOBENZOATE
Name4-(2-(ANILINOCARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-BROMOBENZOATE
FormulaC21 H16 Br N3 O2 S
1Identification
【Name】
4-(2-(ANILINOCARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-BROMOBENZOATE
【CAS】
【MDL】
MFCD05153614
【English Synonyms】
【Formula】
C21 H16 Br N3 O2 S
【MolWeight】
454.346
【Inchi】
InChI=1S/C21H16BrN3O2S/c22-19-9-5-4-8-18(19)20(26)27-17-12-10-15(11-13-17)14-23-25-21(28)24-16-6-2-1-3-7-16/h1-14H,(H2,24,25,28)/b23-14+
【InChIKey】
InChIKey=YSBGHBGMVCLMMQ-OEAKJJBVSA-N
【SMILES】
c1ccc(cc1)NC(=S)N/N=C/c2ccc(cc2)OC(=O)c3ccccc3Br
【MOL File】
4-(2-(ANILINOCARBOTH….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-(ANILINOCARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-BROMOBENZOATE.cml