Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Organic isocyanides
Intermediate Tree Nodes	Not available
Direct Parent	Organic isocyanides
Alternative Parents	Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Organic isocyanide - Ether - Dialkyl ether - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
Description	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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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1 results found

Lot Number	Certificate Type	Date	Item
H2127332	Certificate of Analysis	Jun 18, 2024	I300374

Chemical and Physical Properties

Boil Point(°C)	42-46°C(6.0008mmHg)
Melt Point(°C)	42-46°C
Molecular Weight	127.180 g/mol
XLogP3	0.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	127.1 Da
Monoisotopic Mass	127.1 Da
Topological Polar Surface Area	13.600 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	101.000
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

Solution Calculators

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Reviews

Canonical Smiles	CC(C)OCCC[N+]#[C-]
IUPAC Name	1-isocyano-3-propan-2-yloxypropane
InChIKey	ZBVOUDVXZGFFDF-UHFFFAOYSA-N
INCHI	1S/C7H13NO/c1-7(2)9-6-4-5-8-3/h7H,4-6H2,1-2H3
Isomeric SMILES	CC(C)OCCC[N+]#[C-]
Molecular Weight	127.187
Reaxy-Rn	10245071
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10245071&ln=

1-Isocyano-3-isopropoxy-propane - ≥95% , CAS No.602262-07-7

Specifications