3-Pyridyl isothiocyanate - CAS 17452-27-6
Catalog: |
BB013022 |
Product Name: |
3-Pyridyl isothiocyanate |
CAS: |
17452-27-6 |
Synonyms: |
3-isothiocyanatopyridine |
IUPAC Name: | 3-isothiocyanatopyridine |
Description: | 3-Pyridyl isothiocyanate (CAS# 17452-27-6) is a useful research chemical. |
Molecular Weight: | 136.17 |
Molecular Formula: | C6H4N2S |
Canonical SMILES: | C1=CC(=CN=C1)N=C=S |
InChI: | InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H |
InChI Key: | VMSZFBSYWXMXRF-UHFFFAOYSA-N |
Boiling Point: | 231-233 °C (lit.) |
Density: | 1.22 g/mL at 25°C(lit.) |
Appearance: | Yellow liquid |
MDL: | MFCD00052351 |
LogP: | 1.81590 |
GHS Hazard Statement: | H314 (97.56%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-112981436-A | Method for synthesizing 2-amino-1, 3, 4-thiadiazole derivative through electrochemical oxidation | 20210207 |
CN-111620881-A | Raatinib derivative and preparation method and application thereof | 20200708 |
WO-2021194908-A1 | Modified dipeptide cleavases, uses thereof and related kits | 20200324 |
WO-2021130255-A1 | Dihydro-cyclopenta-isoquinoline derivatives | 20191223 |
WO-2021130257-A1 | Dihydro-cyclopenta-isoquinoline sulfonamides derivatives | 20191223 |
PMID | Publication Date | Title | Journal |
19882747 | 20100901 | Isothiocyanates as derivatization reagents for amines in liquid chromatography/electrospray ionization-tandem mass spectrometry | Biomedical chromatography : BMC |
Complexity: | 129 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 136.00951931 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 136.00951931 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 57.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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