Name: i-Propylisocyanide - ≥97% , CAS No.598-45-8
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Clase	Organonitrogen compounds
Subclass	Organic isocyanides
Intermediate Tree Nodes	Not available
Direct Parent	Organic isocyanides
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Organic isocyanide - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
Descripción	This compound belongs to the class of organic compounds known as organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-).
External Descriptors	Not available
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

Estructura 3D

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Punto de inflamación (°F)	68 °F
Punto de inflamación (°C)	20 °C
Peso molecular	69.110 g/mol
XLogP3	0.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	69.0578 Da
Monoisotopic Mass	69.0578 Da
Topological Polar Surface Area	4.400 Å²
Heavy Atom Count	5
Formal Charge	0
Complexity	55.300
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	CC(C)[N+]#[C-]
IUPAC Name	2-isocyanopropane
InChIKey	MJZUMMKYWBNKIP-UHFFFAOYSA-N
INCHI	1S/C4H7N/c1-4(2)5-3/h4H,1-2H3
Isómeros SMILES	CC(C)[N+]#[C-]
WGK Alemania	3
Peso molecular	69.11
Reaxy-Rn	1849278
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1849278&ln=

i-Propylisocyanide - ≥97% , CAS No.598-45-8

Specifications