CAS No.33864-99-2,Ingrain Blue 1 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	33864-99-2
Name:	Ingrain Blue 1

Formula:	C₅₆H₆₈Cl₄CuN₁₆S₄
Molecular Weight:	1298.86
Synonyms:	Methanaminium,N,N',N'',N'''-[29H,31H-phthalocyaninetetrayltetrakis[methylenethio[(dimethylamino)methylidyne]]]tetrakis[N-methyl-,copper complex;Alcian Blue 8GS;
EINECS:	251-705-7
Melting Point:	148 °C
Solubility:	Moderately soluble in water
Appearance:	dark blue powder
Hazard Symbols:	Xi
Risk Codes:	21-35-36/37/38
Safety:	26-36/37/39-45-24/25
PSA:	100.71000
LogP:	3.44790

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Specification

The Ingrain Blue 1, with the CAS registry number 33864-99-2 and EINECS registry number 278-333-8, is also called ((N,N',N'',N'''-(29H,31H-Phthalocyaninetetrayltetrakis(methylenethio((dimethylamino)methylidyne)))tetrakis(dimethylammoniumato))(2-)-N29,N30,N31,N32)copper(4+) tetrachloride. It is a kind of dark blue powder, and belongs to the following product categories: Dyes and Pigments; Organometallics. The molecular formula of the chemical is C₅₆H₆₈Cl₄CuN₁₆S₄.

The characteristics of Ingrain Blue 1 are as followings: (1)H-Bond Donor 0; (2)H-Bond Acceptor 16; (3)Rotatable Bond Count 16; (4)Exact Mass 1297.271631; (5)MonoIsotopic Mass 1295.274581; (6)Topological Polar Surface Area 202; (7)Heavy Atom Count 81; (8)Formal Charge 0; (9)Complexity 2430; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count 0; (13)Defined Bond StereoCenter Count 0; (14)Undefined Bond StereoCenter Count 0; (15)Covalently-Bonded Unit Count 6.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and may cause severe burns. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Cu+2].[Cl-].[Cl-].[Cl-].[Cl-].S(/C(=[N+](/C)C)N(C)C)Cc8ccc9c1[n-]c(nc7nc(nc4[n-]c(nc2nc(n1)c3ccc(cc23)CS/C(=[N+](/C)C)N(C)C)c5c4ccc(c5)CS/C(=[N+](/C)C)N(C)C)c6cc(ccc67)CS/C(=[N+](/C)C)N(C)C)c9c8
(2)InChI: InChI=1/C56H68N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4
(3)InChIKey: KDXHLJMVLXJXCW-XBHQNQODAQ