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Molecule
Aluminum Phthalocyanine Chloride
CAS: 14154-42-8 · C32H16AlClN8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14154-42-8
- Molecular Formula
- C32H16AlClN8
- Molecular Mass
- 574.97 g/mol
Identifiers
CAS Registry Number
14154-42-8
SMILES
[Al+3].[Cl-].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc([n-]c4nc(n1)-c1ccccc1-4)-c1ccccc1-3)c1ccccc21
InChI Key
LBGCRGLFTKVXDZ-UHFFFAOYSA-M
InChI
InChI=1S/C32H16N8.Al.ClH/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16H;;1H/q-2;+3;/p-1
Names and Synonyms
- Aluminum Phthalocyanine Chloride Synonym
- Aluminum, chloro[29H,31H-phthalocyaninato(2-)-κN29,κN30,κN31,κN32]-, (SP-5-12)- Synonym
- Aluminum, chloro[phthalocyaninato(2-)]- Synonym
- Aluminum, chloro[29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-5-12)- Synonym
- 29H,31H-Phthalocyanine, aluminum complex Synonym
- (SP-5-12)-Chloro[29H,31H-phthalocyaninato(2-)-κN29,κN30,κN31,κN32]aluminum Synonym
- Monochloroaluminum phthalocyanine Synonym
- Chloro[phthalocyaninato(2-)]aluminum Synonym
- Aluminum phthalocyanine chloride Synonym
- Chloro(phthalocyaninato)aluminum Synonym
- Chlorophthalocyaninealuminum Synonym
- C.I. 741300 Synonym
- C.I. Pigment Blue 79 Synonym
- Pigment Blue 79 Synonym
- SF Cyan A 209 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 574.97 g/mol | CAS Common Chemistry |
| 574.9710000000002 g/mol | RDKit | |
| 574.971 g/mol | RDKit | |
| 581.016 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Al+3]123[N]4=C5N=C6C=7C=CC=CC7C(=NC=8C=9C=CC=CC9C(=NC%10=C%11C=CC=CC%11=C(N=C4C=%12C=CC=CC5%12)[N-]%101)[N]82)[N-]63 | CAS Common Chemistry |
| InChI | InChI=1S/C32H16N8.Al.ClH/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16H;;1H/q-2;+3;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LBGCRGLFTKVXDZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Aluminum phthalocyanine chloride | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 105.53999999999999 Ų | RDKit |
| 105.54 Ų | RDKit | |
| 98.88 Ų | chempirical lib | |
| LogP | 2.653800000000002 | RDKit |
| 2.6538 | RDKit | |
| Molar Refractivity | 157.97799999999972 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 574.1001838220001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 574.97 g/mol. Edit any field — others recompute live.
