CAS No.13291-61-7,1,2-Cyclohexylenedinitrilotetraacetic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	13291-61-7
Name:	1,2-Cyclohexylenedinitrilotetraacetic acid
Article Data:	4

Formula:	C₁₄H₂₂N₂O₈
Molecular Weight:	346.337
Synonyms:	Aceticacid, (1,2-cyclohexylenedinitrilo)tetra-, trans- (8CI);Glycine,N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-, trans-;CDTA;CGTA;Chel 600;Chel CD;Chelaton 4;Chelaton IV;Complexon IV;CyDTA;DCTA;Titriplex IV;trans-(1,2-Cyclohexylenedinitrilo)tetraacetic acid;trans-(?à)-N,N'-1,2-Cyclohexanediylbis[N-(carboxymethyl)glycine];trans-1,2-Cyclohexanediamine-N,N,N',N'-tetraacetic acid;trans-1,2-Cyclohexanediaminetetraacetic acid;trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid;trans-1,2-Diaminocyclohexanetetraacetic acid;
EINECS:	236-308-9
Density:	1.48 g/cm³
Melting Point:	213-216 °C(lit.)
Boiling Point:	670.8 °C at 760 mmHg
Flash Point:	359.5 °C
Solubility:	425.4g/L at 25℃
Appearance:	white powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	155.68000
LogP:	-0.76000

Synthetic route

: 50-00-0
formaldehyd

: 1121-22-8, 1436-59-5, 20439-47-8, 21436-03-3, 41013-43-8, 694-83-7
trans-1,2-Diaminocyclohexane

: 143-33-9
sodium cyanide

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

Conditions

Conditions	Yield
With sodium hydroxide; water at 70℃; unter vermindertem Druck;

...Expand

: 1121-22-8, 1436-59-5, 20439-47-8, 21436-03-3, 41013-43-8, 694-83-7
trans-1,2-Diaminocyclohexane

: 79-11-8
chloroacetic acid

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

Conditions

Conditions	Yield
With sodium hydroxide at 90 - 95℃;

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

: 95-54-5
1,2-diamino-benzene

: ortho-Bis-trans-cyclohexane

Conditions

Conditions	Yield
at 140 - 180℃;	95%
In ethylene glycol at 140 - 180℃;	95%
at 180 - 200℃;

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

: 7732-18-5
water

: 7722-84-1
dihydrogen peroxide

: 7550-45-0
titanium tetrachloride

: 1310-73-2
sodium hydroxide

: Na2[Ti(peroxo)(trans-cyclohexanediaminetetraacetato)] dihydrate

Conditions

Conditions	Yield
In water acid dissolved in H2O at pH 6.0 with NaOH, soln. added to TiCl4, H2O2 added, pH adjusted to 5.5 (NaOH), stirred for 5 h; soln. kept in refrigerator for 5 d; elem. anal.;	95%

...Expand

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

: 7732-18-5
water

: 7550-45-0
titanium tetrachloride

: Ti(trans-cyclohexanediaminetetraacetato)(H2O) dihydrate

Conditions

Conditions	Yield
With NH4OH In water acid dissolved in H2O at pH 6.0 with NH4OH, soln. added to TiCl4; ppt. collected, washed (cold H2O, ethanol); elem. anal.;	95%

...Expand

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

: trans-1,2-diaminocyclohexane-N,N,N',N'-tetraacetic acid dianhydride

Conditions

Conditions	Yield
With pyridine; acetic anhydride at 55 - 60℃; for 3h;	94%

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

: palladium dichloride

: C6H10(NH(CH2COOH)2)2(2+)*PdCl4(2-)*2H2O=(C6H10(NH(CH2COOH)2)2){PdCl4}*2H2O

Conditions

Conditions	Yield
With hydrogenchloride In hydrogenchloride; acetic acid a soln. of PdCl2 in aq. HCl was mixed with a soln. of the aminocarbonic acid in acetic acid, addn. of concd. HCl; slow evapd. in a water bath, recrystd. from 1 M HCl; elem. anal.;	91%

: rubidium hydroxide

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

: 759403-02-6
cobalt(II) carbonate

: rubidium trans-1,2-cyclohexanediaminetetraacetatocobaltate(III) monohydrate

Conditions

Conditions	Yield
With dihydrogen peroxide In water byproducts: CO2, H2O; water added to a mixt. of CoCO3 and ligand, mixt. heated to 70°C, 30% H2O2 added, soln. stirred at 70°C for 15 min, RbOH added, reacted for 15 min; under N2; cold EtOH added to the filtrate, mixt. stirred for 30 min at 0°C, filtered, ppt. washed with EtOH, acetone, and dried in vac. at 120°C for 16 h; elem. anal.;	90.9%

...Expand

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

: 759403-02-6
cobalt(II) carbonate

: potassium trans-1,2-cyclohexanediaminetetraacetatocobaltate(III) monohydrate

Conditions

Conditions	Yield
With potassium hydroxide; dihydrogen peroxide In water byproducts: CO2, H2O; water added to a mixt. of CoCO3 and ligand, mixt. heated to 70°C, 30% H2O2 added, soln. stirred at 70°C for 15 min, KOH added, reacted for 15 min; under N2; cold EtOH added to the filtrate, mixt. stirred for 30 min at 0°C, filtered, ppt. washed with EtOH, acetone, and dried in vac. at 120°C for 16 h; elem. anal.;	88.7%

: cesium hydroxide

: 13291-61-7
trans-1,2-Cyclohexanediaminetetraacetic acid

: 759403-02-6
cobalt(II) carbonate

: cesium trans-1,2-cyclohexanediaminetetraacetatocobaltate(III) monohydrate

Conditions

Conditions	Yield
With dihydrogen peroxide In water byproducts: CO2, H2O; water added to a mixt. of CoCO3 and ligand, mixt. heated to 70°C, 30% H2O2 added, soln. stirred at 70°C for 15 min, CsOH added, reacted for 15 min; under N2; cold EtOH added to the filtrate, mixt. stirred for 30 min at 0°C, filtered, ppt. washed with EtOH, acetone, and dried in vac. at 120°C for 16 h; elem. anal.;	88.5%

...Expand

Raw Materials

1121-22-8

79-11-8

50-00-0

143-33-9

Total:82 Page 1 of 3 1 2 3 Next>>

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Specification

The Glycine,N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, rel-, with the CAS registry number 13291-61-7 and EINECS registry number 236-308-9, has the systematic name of 2,2',2'',2'''-[(1R,2R)-cyclohexane-1,2-diyldinitrilo]tetraacetic acid. It is a kind of white powder, and the molecular formula of the chemical is C₁₄H₂₂N₂O₈.

The characteristics of Glycine,N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, rel- are as followings: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.87; (4)ACD/LogD (pH 7.4): -5.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 111.68 Å²; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 79.15 cm³; (15)Molar Volume: 232.6 cm³; (16)Polarizability: 31.37×10^-24cm³; (17)Surface Tension: 81.3 dyne/cm; (18)Density: 1.48 g/cm³; (19)Flash Point: 359.5 °C; (20)Enthalpy of Vaporization: 107.45 kJ/mol; (21)Boiling Point: 670.8 °C at 760 mmHg; (22)Vapour Pressure: 9.77E-20 mmHg at 25°C.

Uses of Glycine,N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, rel-: It can be used to produce trans-1,2-diaminocyclohexane-N,N,N',N'-tetraacetic acid dianhydride. This reaction will need reagent Ac₂O, pyridine. The reaction time is 3 hours with temperature of 55-60°C, and the yield is about 94%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CN([C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
(2)InChI: InChI=1/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-/m1/s1
(3)InChIKey: FCKYPQBAHLOOJQ-NXEZZACHBZ