53736-48-4
5-(3-(4-CHLOROPHENOXY)-2-HYDROXYPROPOXY)-2-(1H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-4-ONE
Name5-(3-(4-CHLOROPHENOXY)-2-HYDROXYPROPOXY)-2-(1H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-4-ONE
1Identification
【Name】
5-(3-(4-CHLOROPHENOXY)-2-HYDROXYPROPOXY)-2-(1H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-4-ONE
【CAS】
【MDL】
MFCD01937536
【English Synonyms】
【Formula】
C19 H15 Cl N4 O5
【MolWeight】
414.803
【Inchi】
InChI=1S/C19H15ClN4O5/c20-11-4-6-13(7-5-11)27-9-12(25)10-28-15-2-1-3-16-18(15)14(26)8-17(29-16)19-21-23-24-22-19/h1-8,12,25H,9-10H2,(H,21,22,23,24)
【InChIKey】
InChIKey=WMMASSSXZPGHJX-UHFFFAOYSA-N
【SMILES】
c1cc2c(c(c1)OCC(COc3ccc(cc3)Cl)O)c(=O)cc(o2)c4[nH]nnn4
【MOL File】
5-(3-(4-CHLOROPHENOX….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:9
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-(3-(4-CHLOROPHENOXY)-2-HYDROXYPROPOXY)-2-(1H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-4-ONE.cml