2,3,4-Trichlorobenzonitrile - CAS 2112-31-4
Catalog: |
BB076846 |
Product Name: |
2,3,4-Trichlorobenzonitrile |
CAS: |
2112-31-4 |
Synonyms: |
2,3,4-Trichlorobenzonitrile; Benzonitrile, 2,3,4-trichloro-; trichlorobenzonitrile |
IUPAC Name: | 2,3,4-trichlorobenzonitrile |
Description: | 2,3,4-Trichlorobenzonitrile is an intermediate in the synthesis of Anagrelide (A637300) related compounds. |
Molecular Weight: | 206.46 |
Molecular Formula: | C7H2Cl3N |
Canonical SMILES: | C1=CC(=C(C(=C1C#N)Cl)Cl)Cl |
InChI: | InChI=1S/C7H2Cl3N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H |
InChI Key: | BECLFYHEMQTGQV-UHFFFAOYSA-N |
Solubility: | DCM, Ethyl Acetate |
Appearance: | Light Yellow Solid |
References: | Nelson, D.W., et al. J. Med. Chem., 49, 3659 (2006). |
Complexity: | 185 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.925282 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.925282 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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