4-Chloro-3-nitrobenzonitrile - CAS 939-80-0
Catalog: |
BB041149 |
Product Name: |
4-Chloro-3-nitrobenzonitrile |
CAS: |
939-80-0 |
Synonyms: |
4-chloro-3-nitrobenzonitrile |
IUPAC Name: | 4-chloro-3-nitrobenzonitrile |
Description: | 4-Chloro-3-nitrobenzonitrile (CAS# 939-80-0) is a useful research chemical. |
Molecular Weight: | 182.56 |
Molecular Formula: | C7H3ClN2O2 |
Canonical SMILES: | C1=CC(=C(C=C1C#N)[N+](=O)[O-])Cl |
InChI: | InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H |
InChI Key: | XBLPHYSLHRGMNW-UHFFFAOYSA-N |
Boiling Point: | 284.8 °C at 760 mmHg |
Melting Point: | 98-100 °C (lit.) |
Purity: | 98 % |
Density: | 1.47 g/cm3 |
Appearance: | White to yellow powder |
MDL: | MFCD00016987 |
LogP: | 2.64308 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112142622-A | Synthesis method of 4-fluoro-3-nitrobenzonitrile | 20201102 |
CN-111995545-A | Method for synthesizing 4-chloro-3-nitrobenzonitrile by using microchannel reactor | 20200831 |
CN-111668481-A | Preparation method of metal aluminum secondary battery with multi-group organic micromolecules as positive electrode | 20200527 |
CN-110590739-A | Preparation method of erlotinib | 20190920 |
WO-2020216378-A1 | Heterocyclic compound, application thereof, and composition containing same | 20190426 |
PMID | Publication Date | Title | Journal |
22259467 | 20120101 | 4-Isopropyl-amino-3-nitro-benzonitrile | Acta crystallographica. Section E, Structure reports online |
22111927 | 20111222 | Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing | Journal of medicinal chemistry |
22199789 | 20111201 | 3-Nitro-4-(propyl-amino)-benzonitrile | Acta crystallographica. Section E, Structure reports online |
20016836 | 20091216 | Finding of the low molecular weight inhibitors of resuscitation promoting factor enzymatic and resuscitation activity | PloS one |
21581730 | 20081210 | 4-Chloro-3-nitro-benzonitrile | Acta crystallographica. Section E, Structure reports online |
Complexity: | 229 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 181.9883050 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.9883050 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 69.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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