4,5-Dichlorophthalonitrile - CAS 139152-08-2
Catalog: |
BB008901 |
Product Name: |
4,5-Dichlorophthalonitrile |
CAS: |
139152-08-2 |
Synonyms: |
4,5-dichlorobenzene-1,2-dicarbonitrile |
IUPAC Name: | 4,5-dichlorobenzene-1,2-dicarbonitrile |
Description: | 4,5-Dichlorophthalonitrile (CAS# 139152-08-2) is used in preparation of zinc sulfonic propane mercapto phthalocyanine complexes and application as photosensitizer and photodynamic drug. |
Molecular Weight: | 197.02 |
Molecular Formula: | C8H2Cl2N2 |
Canonical SMILES: | C1=C(C(=CC(=C1Cl)Cl)C#N)C#N |
InChI: | InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2H |
InChI Key: | SRIJSZQFAMLVQV-UHFFFAOYSA-N |
Boiling Point: | 312.4 °C at 760 mmHg |
Melting Point: | 180-184 °C (lit.) |
Purity: | 95 % |
Density: | 1.48 g/cm3 |
MDL: | MFCD00191408 |
LogP: | 2.73676 |
GHS Hazard Statement: | H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22412514 | 20120301 | 4,5-Diphen-oxy-benzene-1,2-dicarbo-nitrile | Acta crystallographica. Section E, Structure reports online |
21522449 | 20110226 | 4,5-Bis(2,4-di-tert-butyl-phen-oxy)phthalonitrile | Acta crystallographica. Section E, Structure reports online |
20223676 | 20100401 | Preparation and in vitro photodynamic activity of amphiphilic zinc(II) phthalocyanines substituted with 2-(dimethylamino)ethylthio moieties and their N-alkylated derivatives | Bioorganic & medicinal chemistry |
18461195 | 20080514 | Synthesis, characterization and nonlinear absorption of novel octakis-POSS substituted metallophthalocyanines and strong optical limiting property of CuPc | Dalton transactions (Cambridge, England : 2003) |
18354726 | 20080101 | Synthesis and photophysical properties of tetra- and octasubstituted phosphorous oxide triazatetrabenzcorrole photosensitizers | Metal-based drugs |
Complexity: | 231 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.9595035 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.9595035 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 47.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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