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

CAS: 17452-27-6 Cat. No.: P140429 Formule: C₆H₄N₂S Poids moléculaire: 136.17 Numéro CE: 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

Vue d’ensemble

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

Specifications

Synonymes

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-

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508808821

Sourires canoniques

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

Isomères SMILES

C1=CC(=CN=C1)N=C=S

WGK Allemagne

3

PubChem CID

2737242

Poids moléculaire

136.17

Reaxy-Rn

109640

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Heat sensitive;Moisture sensitive
• Indice de réfraction: 1.665
• Point d'éclair (°C): 107 °C
• Point d'ébullition (°C): 231-233 °C
• Poids moléculaire: 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