CAS No.62796-29-6,Lissamine rhodamine B sulfonyl chloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	62796-29-6
Name:	Lissamine rhodamine B sulfonyl chloride
Article Data:	6

Formula:	C₂₇H₂₉ClN₂O₆S₂
Molecular Weight:	577.122
Synonyms:	Xanthylium,9-[4-(chlorosulfonyl)-2-sulfophenyl]-3,6-bis(diethylamino)-, hydroxide, innersalt;[9-[4-(Chlorosulfonyl)-2-sulfophenyl]-6-(diethylamino)-3H-xanthen-3-ylidene]diethylammoniumhydroxide, inner salt (7CI);
EINECS:	263-735-8
Density:	1.1576 (rough estimate)
Appearance:	dark green crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	127.49000
LogP:	6.85600

Synthetic route

: Lissamine rhodamine B

: 62796-29-6
rhodamine B sulfonyl chloride

Conditions

Conditions	Yield
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃;	100%

: 3520-42-1
sulforhodamine B

: 62796-29-6
rhodamine B sulfonyl chloride

Conditions

Conditions	Yield
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 16h;	88%
With oxalyl dichloride
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 3.5h;
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 22h; Inert atmosphere;

: C29H34N2O7S2*Na(1+)

: 62796-29-6
rhodamine B sulfonyl chloride

Conditions

Conditions	Yield
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 16h;	88%

: 68076-36-8
1-amino-4-[(tert-butyloxycarbonyl)amino]butane

: 62796-29-6
rhodamine B sulfonyl chloride

: (N-(4-(tert-butoxycarbonylamino)butyl)sulfamoyl)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)benzenesulfonate

Conditions

Conditions	Yield
With TEA In chloroform at 25℃; for 8h; Inert atmosphere;	95%

: 1207191-71-6
6-amino-2-(amido-{1,4,7,10-tetraazacyclododec-1-yl}-acetic acid) hexa-amido-N,N-dioctadecylacetamide

: 62796-29-6
rhodamine B sulfonyl chloride

: 1207191-73-8
6-Rhodamine-sulfonamide-2-(amido-(1,4,7,10-tetraazacyclododec-1-yl)-acetic acid) hexa-amido-N,N-dioctadecylacetamide

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; Inert atmosphere;	82%

: 63984-03-2
δ-aminovaleric acid tert-butyl ester

: 62796-29-6
rhodamine B sulfonyl chloride

: 1384054-45-8
5-(N-(4-carboxybutyl)sulfamoyl)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl) benzenesulfonate

Conditions

Conditions	Yield
Stage #1: δ-aminovaleric acid tert-butyl ester; rhodamine B sulfonyl chloride With dmap; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 0℃; for 0.5h; Stage #2: With trifluoroacetic acid In dichloromethane; water at 20℃; for 3h;	82%

: 107-15-3
ethylenediamine

: 62796-29-6
rhodamine B sulfonyl chloride

: 226086-98-2
5-(N-(2-aminoethyl)sulfamoyl)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)benzenesulfonate

Conditions

Conditions	Yield
With dmap; triethylamine In dichloromethane at 20℃; for 13h;	81%
With dmap; triethylamine In dichloromethane at 0 - 20℃; for 17h; Inert atmosphere;	81%
With dmap; triethylamine In dichloromethane at 0 - 20℃; for 15h; Inert atmosphere;	81%

: C33H40F6N4O4

: 62796-29-6
rhodamine B sulfonyl chloride

: (S,E)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)-5-(N-(5-(ethyl(2-(2-(3-oxotetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-ylidene)-N-((2′-(2,2,2-trifluoroethoxy)-4′-(trifluoromethyl)-[1,1′-biphenyl]-4-yl)methyl)acetamido)ethyl)amino)pentyl)sulfamoyl)benzenesulfonate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 25℃; for 16h;	81%
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; Darkness;	81%

: 1345668-08-7
N1-(3-(2-(2-(3-aminopropoxy)ethoxy)ethoxy)propyl)-N5-(6-(6-(pyridin-2-yl)-1,2,4,5-tetrazin-3-yl)pyridin-3-yl)glutaramide

: 62796-29-6
rhodamine B sulfonyl chloride

: 1345668-04-3
C54H65N11O11S2

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 12h; Inert atmosphere;	78%

: 62796-29-6
rhodamine B sulfonyl chloride

: 1-(11-undecyldecylthio)amine

: C48H73N3O6S3

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃;	74.9%

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Specification

The Lissamine rhodamine B sulfonyl chloride, with the CAS registry number 62796-29-6, is also known as Xanthylium, 9-[4-(chlorosulfonyl)-2-sulfophenyl]-3, 6-bis(diethylamino)-, hydroxide, innersalt. It belongs to the product category of Organics. Its EINECS registry number is 263-735-8. This chemical's molecular formula is C₂₇H₂₉ClN₂O₆S₂ and molecular weight is 577.11. What's more, its IUPAC name is 5-Chlorosulfonyl-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate. In addition, it must be stored in airtight containers and placed in a dry, cool place at -20 °C.

Physical properties about Lissamine rhodamine B sulfonyl chloride are: (1)XLogP3-AA: 3.5; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 7; (4)Rotatable Bond Count: 7; (5)Exact Mass: 576.115556; (6)MonoIsotopic Mass: 576.115556; (7)Topological Polar Surface Area: 124; (8)Heavy Atom Count: 38; (9)Formal Charge: 0; (10)Complexity: 1170; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1.

Uses of Lissamine rhodamine B sulfonyl chloride: it is used to produce other chemicals. For example, it is used to produce N-[1-Sulfonyl-6-(3, 6-diethylamino-xanthenyl)-3-sulfonamidophenyl]-3-oxapentane-1, 5-dioxyamine at ambient temperature. The reaction needs solvent CH₂Cl₂. The reaction time is 1 hour. The yield is about 32 %.

Lissamine rhodamine B sulfonyl chloride can react with O-[2-(2-Aminooxy-ethoxy)-ethyl]-hydroxylamine to get N-[1-Sulfonyl-6-(3, 6-diethylamino-xanthenyl)-3-sulfonamidophenyl]-3-oxapentane-1, 5-dioxyamine.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During 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: ClS(=O)(=O)c4ccc(C=1c3c(OC=2C=1\C=C/C(=[N+](/CC)CC)/C=2)cc(cc3)N(CC)CC)c(c4)S([O-])(=O)=O
(2) InChI: InChI=1/C27H29ClN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(28,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3
(3) InChIKey: YERWMQJEYUIJBO-UHFFFAOYAZ