3-Bromopropionitrile - ≥98% , CAS No.2417-90-5

CAS: 2417-90-5 Cat. No.: B106916 Formula: C₃H₄BrN Molecular Weight: 133.97 Beilstein Registry Number: 1738565 EC Number: 219-332-4

GRADE & PURITY ≥98%

Synonyms

3-bromanylpropanenitrile | BRN 1738565 | BP-21229 | NSC-8021 | 6EP8MS6M7U | SCHEMBL117800 | UNII-6EP8MS6M7U | AKOS005206871 | PROPIONITRILE, 3-BROMO- | 3-bromo propionitrile | 3-bromopropanonitrile | Propanenitrile, 3-bromo- | 3-bromopropanitrile | 3-brom

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

3-bromanylpropanenitrile | BRN 1738565 | BP-21229 | NSC-8021 | 6EP8MS6M7U | SCHEMBL117800 | UNII-6EP8MS6M7U | AKOS005206871 | PROPIONITRILE, 3-BROMO- | 3-bromo propionitrile | 3-bromopropanonitrile | Propanenitrile, 3-bromo- | 3-bromopropanitrile | 3-brom

Specifications & Purity

≥98%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182328
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182328
• Canonical Smiles: C(CBr)C#N
• IUPAC Name: 3-bromopropanenitrile
• InChIKey: CQZIEDXCLQOOEH-UHFFFAOYSA-N
• INCHI: 1S/C3H4BrN/c4-2-1-3-5/h1-2H2
• Isomeric SMILES: C(CBr)C#N
• WGK Germany: 3
• RTECS: UG1050000
• UN Number: 3276
• Packing Group: II
• Molecular Weight: 133.97
• Beilstein: 1738565
• Reaxy-Rn: 1738565
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1738565&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in ethanol, ether.
• Sensitivity: Light Sensitive,Moisture sensitive
• Refractive Index: 1.48-1.482
• Flash Point(°F): 206.6 °F
• Flash Point(°C): 97 °C
• Boil Point(°C): 76-78°C
• Molecular Weight: 133.970 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 132.953 Da
• Monoisotopic Mass: 132.953 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 51.200
• 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

References

1. Wenting Wu, Chao Peng, Ying Wang, Jing Li, Erkang Wang.  (2024)  Building hydrophobic substrate pocket to boost activity of laccase-like nanozyme through acetonitrile-mediated strategy.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:39541758] [10.1016/j.jcis.2024.11.021]

2. Yilin Zeng, Boyang Yu, Ming Chen, Jinkai Zhang, Pei Liu, Jinhua Guo, Jun Wang, Guang Feng, Jun Zhou, Jiangjiang Duan.  (2025)  Solvation entropy engineering of thermogalvanic electrolytes for efficient electrochemical refrigeration.  Joule,      [PMID:] [10.1016/j.joule.2025.101822]

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2417-90-5, the molecular formula is C3H4BrN, and the molecular weight is 133.97 g/mol. InChIKey CQZIEDXCLQOOEH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.