1-Nitrobutane - ≥97% , CAS No.627-05-4

CAS: 627-05-4 Cat. No.: N300420 Peso molecular: 103.12 Número EC: 210-980-3

GRADE & PURITY ≥97%

Synonyms

n-C4H9NO2 | NCGC00091705-02 | DTXCID20967 | UNII-7R02589S2G | DTXSID8020967 | SCHEMBL265143 | NITROBUTANE, 1- | NSC3648 | NSC-3648 | CHEBI:138425 | NCGC00091705-01 | EN300-116922 | Tox21_200346 | AKOS015912667 | 7R02589S2G | EINECS 210-980-3 | InChI=1/C4H

Storage

Room temperature

Shipped In

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Descripción general

Product description：

Low-energy velocity map photoelectron imaging of 1-nitrobutane anions by photoelectron spectroscopy has been reported. Hydrothermal reaction of 1-nitrobutane in high-temperature water has been reported.

Specifications

Sinónimos

n-C4H9NO2 | NCGC00091705-02 | DTXCID20967 | UNII-7R02589S2G | DTXSID8020967 | SCHEMBL265143 | NITROBUTANE, 1- | NSC3648 | NSC-3648 | CHEBI:138425 | NCGC00091705-01 | EN300-116922 | Tox21_200346 | AKOS015912667 | 7R02589S2G | EINECS 210-980-3 | InChI=1/C4H

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

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Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504752300
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752300
• Sonrisas canónicas: CCCC[N+](=O)[O-]
• IUPAC Name: 1-nitrobutane
• InChIKey: NALZTFARIYUCBY-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3
• Isómeros SMILES: CCCC[N+](=O)[O-]
• WGK Alemania: 3
• RTECS: EK5075000
• Número ONU: 1993
• Grupo de embalaje: I
• Peso molecular: 103.12
• Reaxy-Rn: 1743017
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743017&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• External Descriptors: a small molecule

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

Objetivos asociados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.410 (lit.)
• Punto de inflamación (°F): 111.2 °F
• Punto de inflamación (°C): 44 °C
• Punto de ebullición (°C): 152-153 °C (lit.)
• Punto de fusión (°C): −81 °C (lit.)
• Peso molecular: 103.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 103.063 Da
• Monoisotopic Mass: 103.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 57.200
• 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