63815-74-7
2-(3-(1-(4-CARBOXY) BENZYL-3-METHYL-6-TRIFLUORO METHYL-2-BENZIMIDAZOLINYLIDENE) PROPENYL)-3-METHYL-1-(4-CARBOXY) BENZYL-6-TRIFLUOROMETHYL BENZIMIDAZOLIUM HYDROXIDE, INNER SALT
Name2-(3-(1-(4-CARBOXY) BENZYL-3-METHYL-6-TRIFLUORO METHYL-2-BENZIMIDAZOLINYLIDENE) PROPENYL)-3-METHYL-1-(4-CARBOXY) BENZYL-6-TRIFLUOROMETHYL BENZIMIDAZOLIUM HYDROXIDE, INNER SALT
1Identification
【Name】
2-(3-(1-(4-CARBOXY) BENZYL-3-METHYL-6-TRIFLUORO METHYL-2-BENZIMIDAZOLINYLIDENE) PROPENYL)-3-METHYL-1-(4-CARBOXY) BENZYL-6-TRIFLUOROMETHYL BENZIMIDAZOLIUM HYDROXIDE, INNER SALT
【CAS】
【MDL】
MFCD00142776
【English Synonyms】
【Formula】
C37 H28 F6 N4 O4
【MolWeight】
706.64
【Inchi】
InChI=1S/C37H28F6N4O4/c1-44-28-16-14-26(36(38,39)40)18-30(28)46(20-22-6-10-24(11-7-22)34(48)49)32(44)4-3-5-33-45(2)29-17-15-27(37(41,42)43)19-31(29)47(33)21-23-8-12-25(13-9-23)35(50)51/h3-19H,20-21H2,1-2H3,(H-,48,49,50,51)
【InChIKey】
InChIKey=DEFVVSVONPPKHW-UHFFFAOYSA-N
【SMILES】
Cn1c2ccc(cc2[n+](c1/C=C/C=C/3\N(c4ccc(cc4N3Cc5ccc(cc5)C(=O)O)C(F)(F)F)C)Cc6ccc(cc6)C(=O)[O-])C(F)(F)F
【MOL File】
2-(3-(1-(4-CARBOXY) ….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:8
XLogP3:7.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-(3-(1-(4-CARBOXY) BENZYL-3-METHYL-6-TRIFLUORO METHYL-2-BENZIMIDAZOLINYLIDENE) PROPENYL)-3-METHYL-1-(4-CARBOXY) BENZYL-6-TRIFLUOROMETHYL BENZIMIDAZOLIUM HYDROXIDE, INNER SALT.cml