Cyclohexene-1-carbonitrile - CAS 1855-63-6
Catalog: |
BB014235 |
Product Name: |
Cyclohexene-1-carbonitrile |
CAS: |
1855-63-6 |
Synonyms: |
cyclohexene-1-carbonitrile |
IUPAC Name: | cyclohexene-1-carbonitrile |
Description: | Cyclohexene-1-carbonitrile (CAS# 1855-63-6) is used as a a reactant in the synthesis of a potent selective Janus kinase 1 (JAK1) inhibitor. |
Molecular Weight: | 107.15 |
Molecular Formula: | C7H9N |
Canonical SMILES: | C1CCC(=CC1)C#N |
InChI: | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5H2 |
InChI Key: | GTMWGXABXQTZRJ-UHFFFAOYSA-N |
Boiling Point: | 85 °C |
Density: | 0.946 g/mL at 20 °C (lit.) |
MDL: | MFCD00013772 |
LogP: | 2.01038 |
GHS Hazard Statement: | H302 (97.73%): 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 |
WO-2021048364-A1 | Process for manufacturing a substituted cyclohexanecarbonitrile | 20190911 |
US-2020087540-A1 | Shrink wrap labels for shaped articles | 20180914 |
US-10858545-B2 | Shrink wrap labels for shaped articles | 20180914 |
US-2021087432-A1 | Shrink wrap labels for shaped articles | 20180914 |
WO-2020002083-A1 | Substituted heterocyclic pyrrolones and salts thereof and use thereof as herbicidal agents | 20180625 |
Complexity: | 147 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 107.073499291 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 107.073499291 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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