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Reference substances

Reference substances

Currently viewing:
IUPAC name:
[1-chloro-29H,31H-phthalocyaninato(2-)-kappa~2~N~29~,N~31~]copper

Inventory

EC number:
235-476-0
EC name:
Copper chlorophthalocyanine
CAS number:
12239-87-1
CAS number:
12239-87-1
Synonyms
Names:
C.I. Piment Blue 15:1
Copper, [C-chloro-29H,31H-phthalocyaninato( 2-)-N29,N30,N31,N32]-
Copper, [C-chloro-29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-
Identifier:
IUPAC name
Copper chlorophthalocyanine
Identifier:
IUPAC name
Copper, [C- chloro- 29H, 31H- phthalocyaninato(2- ) - κN29, κN30, κN31, κN32] -
Identifier:
IUPAC name
Copper, [C-​chloro-​29H,​31H-​phthalocyaninato(2-​)​-​κN29,​κN30,​κN31,​κN32]​-
Identifier:
IUPAC name
copper chlorophthalocyanine
Identifier:
other: Molecular formula
C32 Hx Cly Cu N8, x + y = 16, 11 <= x <= 16, 0 <= y <= 5
Identifier:
other: Molecular formula
C32H15ClCuN8
Identifier:
other: Molecular formula
C32HxClyCuN8
Identifier:
other: Molecular formula
C32HxClyCuN8; x + y = 16; 11 <= x <= 16; 0 <= y <= 5
Identifier:
other: SMILES notation
ClC1=CC=CC2=C1/C1=N/C3=N/C(=N\C4=C5C=CC=CC5=C5/N=C6\N=C(\N=C\2/N\1[Cu]N45)C1=C6C=CC=C1)/C1=C3C=CC=C1
Identifier:
other: InChl
InChI=1S/C32H15ClN8.Cu/c33-23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32;/h1-15H;/q-2;+2 AuxInfo=1/0/N:39,38,32,33,21,20,26,40,37,31,34,22,19,25,27,35,36,30,29,17,18,24,28,23,3,15,2,13,5,11,7,9,41,16,1,14,4,12,6,10,8;42/CRV:34-1,41-1;/rA:42NCCN4CNCNCNCN4CNCNCCCCCCCCCCCCCCCCCCCCCCCCClCu/rB:d-1;s1;s2;d+4;s5;d-6;s7;s8;d-9;s10;d+11;s12;d-13;s14;s3s15;s13;s11d-17;s18;d-19;s20;s17d-21;s9;s7d-23;s24;d-25;s26;s23d-27;s5;s2d-29;s30;d-31;s32;s29d-33;d+3;d+15s35;s36;d-37;s38;s35d-39;s28;s4s8s12s16;/rC:-3.9898,-.0224,0;-3.2678,-1.3278,0;-3.2917,1.4048,0;-1.7353,-1.5876,0;-1.5044,-3.0066,0;-.1314,-3.7598,0;1.1741,-3.038,0;1.4345,-1.56,0;2.9618,-1.2188,0;3.6607,.0991,0;2.8838,1.4586,0;1.461,1.6649,0;1.1743,3.1927,0;-.1436,3.8916,0;-1.5036,3.1694,0;-1.8185,1.6908,0;2.589,3.9155,0;3.6874,2.8361,0;5.1714,3.2476,0;5.557,4.7386,0;4.4586,5.818,0;2.9746,5.4065,0;3.6851,-2.688,0;2.6058,-3.7865,0;3.0175,-5.2705,0;4.5085,-5.6559,0;5.5878,-4.5574,0;5.1761,-3.0735,0;-2.9186,-3.7841,0;-4.017,-2.7047,0;-5.5009,-3.1162,0;-5.8865,-4.6072,0;-4.7881,-5.6866,0;-3.3042,-5.2751,0;-3.959,2.7106,0;-2.8796,3.809,0;-3.2911,5.293,0;-4.7821,5.6786,0;-5.8615,4.5802,0;-5.45,3.0962,0;6.2554,-1.975,0;-.3446,.33,0;
Identifier:
other: SMILES notation
UVCB substance, not applicable
Identifier:
other: InChl
UVCB substance, not applicable

Molecular and structural information

Molecular formula:
C32H15ClCuN8
Molecular weight:
610.514
SMILES notation:
Clc%10cccc7c%10C/1=N/C9=N/C(=N\c4n2[Cu]N\1\C7=N/C6=N/C(=N\c2c3ccccc34)c5ccccc56)c8ccccc89
InChl:
InChI=1/C32H15ClN8.Cu/c33-23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32;/h1-15H;/q-2;+2/rC32H15ClCuN8/c33-23-15-7-14-22-24(23)32-40-28-19-11-4-3-10-18(19)26(36-28)38-30-21-13-6-5-12-20(21)29-37-25-16-8-1-2-9-17(16)27(35-25)39-31(22)42(32)34-41(29)30/h1-15H
Structural formula:
Chemical structure

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