769151-77-1
4-BROMO-2-(2-(3-TOLUIDINOCARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-CHLOROBENZOATE
Name4-BROMO-2-(2-(3-TOLUIDINOCARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-CHLOROBENZOATE
FormulaC22 H17 Br Cl N3 O2 S
1Identification
【Name】
4-BROMO-2-(2-(3-TOLUIDINOCARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-CHLOROBENZOATE
【CAS】
【MDL】
MFCD05153636
【English Synonyms】
【Formula】
C22 H17 Br Cl N3 O2 S
【MolWeight】
502.818
【Inchi】
InChI=1S/C22H17BrClN3O2S/c1-14-5-4-6-17(11-14)26-22(30)27-25-13-15-12-16(23)9-10-20(15)29-21(28)18-7-2-3-8-19(18)24/h2-13H,1H3,(H2,26,27,30)/b25-13+
【InChIKey】
InChIKey=ODMMERYWWYDOTP-DHRITJCHSA-N
【SMILES】
Cc1cccc(c1)NC(=S)N/N=C/c2cc(ccc2OC(=O)c3ccccc3Cl)Br
【MOL File】
4-BROMO-2-(2-(3-TOLU….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:5
XLogP3:7.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-BROMO-2-(2-(3-TOLUIDINOCARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-CHLOROBENZOATE.cml