3-Bromobutyronitrile - ≥98%(GC) , CAS No.20965-20-2

CAS: 20965-20-2 Cat. No.: B152156 Summenformel: C₄H₆BrN Molekulargewicht: 148 EG-Nummer: 677-995-9

GRADE & PURITY ≥98%(GC)

Synonyms

B1452 | 2-Bromopropyl Cyanide | BP-10300 | MBXSHBIQMDKTEW-UHFFFAOYSA- | SCHEMBL1780523 | MFCD00039488 | Butanenitrile, 3-bromo- | InChI=1/C4H6BrN/c1-4(5)2-3-6/h4H,2H2,1H3 | 3-Bromobutanenitrile | DTXSID70338468 | 3-Bromobutanenitrile # | 3-bromobutyronitr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

B1452 | 2-Bromopropyl Cyanide | BP-10300 | MBXSHBIQMDKTEW-UHFFFAOYSA- | SCHEMBL1780523 | MFCD00039488 | Butanenitrile, 3-bromo- | InChI=1/C4H6BrN/c1-4(5)2-3-6/h4H,2H2,1H3 | 3-Bromobutanenitrile | DTXSID70338468 | 3-Bromobutanenitrile # | 3-bromobutyronitr

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

528758929

Kanonisches Lächeln

CC(CC#N)Br

IUPAC Name

3-bromobutanenitrile

InChIKey

MBXSHBIQMDKTEW-UHFFFAOYSA-N

INCHI

1S/C4H6BrN/c1-4(5)2-3-6/h4H,2H2,1H3

Isomere SMILES

CC(CC#N)Br

Molekulargewicht

148

Reaxy-Rn

1698274

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1698274&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Klasse Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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: Hygroscopic
• Flammpunkt (°C): 72 °C
• Siedepunkt (°C): 72°C/9.8mmHg
• Molekulargewicht: 148.000 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 146.968 Da
• Monoisotopic Mass: 146.968 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 70.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1