3-Chlorobenzoylacetonitrile - CAS 21667-62-9
Catalog: |
BB017061 |
Product Name: |
3-Chlorobenzoylacetonitrile |
CAS: |
21667-62-9 |
Synonyms: |
3-(3-chlorophenyl)-3-oxopropanenitrile |
IUPAC Name: | 3-(3-chlorophenyl)-3-oxopropanenitrile |
Description: | 3-Chlorobenzoylacetonitrile (CAS# 21667-62-9) is a useful research chemical. |
Molecular Weight: | 179.60 |
Molecular Formula: | C9H6ClNO |
Canonical SMILES: | C1=CC(=CC(=C1)Cl)C(=O)CC#N |
InChI: | InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2 |
InChI Key: | IUDFNNHFARLIPF-UHFFFAOYSA-N |
Boiling Point: | 347.1 °C at 760 mmHg |
Density: | 1.257 g/cm3 |
MDL: | MFCD00067891 |
LogP: | 2.43638 |
GHS Hazard Statement: | H302 (100%): 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, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
17458947 | 20070517 | De novo parallel design, synthesis and evaluation of inhibitors against the reverse transcriptase of human immunodeficiency virus type-1 and drug-resistant variants | Journal of medicinal chemistry |
Complexity: | 218 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 179.0137915 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 179.0137915 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 40.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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