3-Pyridyl isothiocyanate - ≥98% , CAS No.17452-27-6

CAS: 17452-27-6 Cat. No.: P140429 Summenformel: C₆H₄N₂S Molekulargewicht: 136.17 EG-Nummer: 626-675-7 PubChem CID: 2737242

GRADE & PURITY ≥98%

Synonyms

P2131 | 3-pyridylisothiocyanate | 3-pyridyl-isothiocyanate | 3-Pyridyl isothiocyanate, 98% | J-670009 | SCHEMBL213179 | 3-Pyridyl isothiocyanate | A811660 | EN300-01244 | Pyridine-3-isothiocyanate | pyridin-3-yl isothiocyanate | VMSZFBSYWXMXRF-UHFFFAOYSA-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Übersicht

3-Pyridyl isothiocyanate (Py NCS) is an iothiocyanate derivative. Its enthalpy of vaporization at boiling point (505.15K) is 44.379kjoule/mol.

Specifications

Synonyme

P2131 | 3-pyridylisothiocyanate | 3-pyridyl-isothiocyanate | 3-Pyridyl isothiocyanate, 98% | J-670009 | SCHEMBL213179 | 3-Pyridyl isothiocyanate | A811660 | EN300-01244 | Pyridine-3-isothiocyanate | pyridin-3-yl isothiocyanate | VMSZFBSYWXMXRF-UHFFFAOYSA-

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 508808821
• Kanonisches Lächeln: C1=CC(=CN=C1)N=C=S
• IUPAC Name: 3-isothiocyanatopyridine
• InChIKey: VMSZFBSYWXMXRF-UHFFFAOYSA-N
• INCHI: 1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
• Isomere SMILES: C1=CC(=CN=C1)N=C=S
• WGK Deutschland: 3
• PubChem CID: 2737242
• Molekulargewicht: 136.17
• Reaxy-Rn: 109640

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Isothiocyanate - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Heat sensitive;Moisture sensitive
• Brechungsindex: 1.665
• Flammpunkt (°C): 107 °C
• Siedepunkt (°C): 231-233 °C
• Molekulargewicht: 136.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 136.01 Da
• Monoisotopic Mass: 136.01 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 129.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1