4-Methylphthalonitrile - CAS 63089-50-9
Catalog: |
BB031991 |
Product Name: |
4-Methylphthalonitrile |
CAS: |
63089-50-9 |
Synonyms: |
4-methylbenzene-1,2-dicarbonitrile; 4-methylbenzene-1,2-dicarbonitrile |
IUPAC Name: | 4-methylbenzene-1,2-dicarbonitrile |
Description: | 4-Methylphthalonitrile (CAS# 63089-50-9 ) is a useful research chemical. |
Molecular Weight: | 142.16 |
Molecular Formula: | C9H6N2 |
Canonical SMILES: | CC1=CC(=C(C=C1)C#N)C#N |
InChI: | InChI=1S/C9H6N2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,1H3 |
InChI Key: | MDXGRFMFORMPGT-UHFFFAOYSA-N |
Boiling Point: | 326.9 °C at 760 mmHg |
Density: | 1.12 g/cm3 |
MDL: | MFCD02093739 |
LogP: | 1.73836 |
GHS Hazard Statement: | H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111048692-A | Polymer light-emitting diode and preparation method thereof | 20191205 |
KR-20210045339-A | Cyano-substituted polycyclic compounds | 20191016 |
CN-110078739-B | Hole transport material, preparation method thereof and perovskite solar cell | 20190513 |
EP-3705541-A1 | Three-dimensional printing ink comprising phthalonitrile oligomers | 20180921 |
JP-2020015817-A | Fluorescent substance, fluorescent paint, fluorescent ink, fluorescent toner, printed matter, resin article, method for producing fluorescent substance | 20180725 |
PMID | Publication Date | Title | Journal |
20361344 | 20110101 | Molecular modeling of 4-methylphthalonitrile for dye sensitized solar cells using quantum chemical calculations | Journal of molecular modeling |
Complexity: | 226 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 142.053098200 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 142.053098200 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 47.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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