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IR-1048 tetrafluoroborate

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Name

IR-1048 tetrafluoroborate

EINECS N/A
CAS No. 155613-98-2 Density N/A
PSA 7.94000 LogP 12.91920
Solubility N/A Melting Point 230 °C (dec.)(lit.)
Formula C40H38Cl3N2.BF4 Boiling Point N/A
Molecular Weight 739.91 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 155613-98-2 (1-BUTYL-2-[2-[3-[(1-BUTYL-6-CHLOROBENZ[CD]INDOL-2(1H)-YLIDENE)ETHYLIDENE]-2-CHLORO-1-CYCLOHEXEN-1-YL]ETHENYL]-6-CHLOROBENZ[CD]INDOLIUM TETRAFLUOROBORATE) Hazard Symbols IrritantXi
Synonyms

1-BUTYL-2-[2-[3-[(1-BUTYL-6-CHLOROBENZ[CD]INDOL-2(1H)-YLIDENE)ETHYLIDENE]-2-CHLORO-1-CYCLOHEXEN-1-YL]ETHENYL]-6-CHLOROBENZ[CD]INDOLIUM TETRAFLUOROBORATE;

 

IR-1048 tetrafluoroborate Specification

The IR-1048 tetrafluoroborate is an organic compound with the formula C40H38Cl3N2.BF4. The systematic name of this chemical is 1-butyl-2-[(E)-2-{(3Z)-3-[(2E)-2-(1-butyl-6-chlorobenzo[cd]indol-2(1H)-ylidene)ethylidene]-2-chlorocyclohex-1-en-1-yl}ethenyl]-6-chlorobenzo[cd]indolium tetrafluoroborate. With the CAS registry number 155613-98-2, it is also named as Benz[cd]indolium, 1-butyl-2-[2-[3-[(1-butyl-6-chlorobenz[cd]indol-2(1H)-ylidene)ethylidene]-2-chloro-1-cyclohexen-1-yl]ethenyl]-6-chloro-, tetrafluoroborate(1-) (9CI). Besides, it should be stored in a closed cool and dry place.

Physical properties about IR-1048 tetrafluoroborate are: (1)#H bond acceptors: 2 ; (2)#Freely Rotating Bonds: 9.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: F[B-](F)(F)F.CCCC[N+]=7c1ccc(Cl)c2cccc(c12)C=7/C=C/C=6CCC\C(=C\C=C5/c4cccc3c(Cl)ccc(c34)N5CCCC)\C=6Cl
(2)InChI: InChI=1/C40H38Cl3N2.BF4/c1-3-5-24-44-34(30-14-8-12-28-32(41)18-22-36(44)38(28)30)20-16-26-10-7-11-27(40(26)43)17-21-35-31-15-9-13-29-33(42)19-23-37(39(29)31)45(35)25-6-4-2;2-1(3,4)5/h8-9,12-23H,3-7,10-11,24-25H2,1-2H3;/q+1;-1
(3)InChIKey: IKZNCEDZIQWVNS-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C40H38Cl3N2.BF4/c1-3-5-24-44-34(30-14-8-12-28-32(41)18-22-36(44)38(28)30)20-16-26-10-7-11-27(40(26)43)17-21-35-31-15-9-13-29-33(42)19-23-37(39(29)31)45(35)25-6-4-2;2-1(3,4)5/h8-9,12-23H,3-7,10-11,24-25H2,1-2H3;/q+1;-1
(5)Std. InChIKey: IKZNCEDZIQWVNS-UHFFFAOYSA-N

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