4-Chlorobutyronitrile - ≥97% , CAS No.628-20-6

CAS: 628-20-6 Cat. No.: C102368 Formula: Cl(CH₂)₃CN Molecular Weight: 103.55 Beilstein Registry Number: 1633582 EC Number: 211-031-6

GRADE & PURITY ≥97%

Synonyms

4-02-00-00827 (Beilstein Handbook Reference) | STL185541 | BUTYRONITRILE, 4-CHLORO- | SCHEMBL435492 | ?-Chlorobutyronitrile | gamma-Chlorobutyronitrile | 4-Chlorobutyronitrile, 97% | AI3-52325 | NSC8410 | NSC-8410 | 4-Chlorobutytonitrile | NSC 8410; -Chlo

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-02-00-00827 (Beilstein Handbook Reference) | STL185541 | BUTYRONITRILE, 4-CHLORO- | SCHEMBL435492 | ?-Chlorobutyronitrile | gamma-Chlorobutyronitrile | 4-Chlorobutyronitrile, 97% | AI3-52325 | NSC8410 | NSC-8410 | 4-Chlorobutytonitrile | NSC 8410; -Chlo

Specifications & Purity

≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504752308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752308
• Canonical Smiles: C(CC#N)CCl
• IUPAC Name: 4-chlorobutanenitrile
• InChIKey: ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
• INCHI: 1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2
• Isomeric SMILES: C(CC#N)CCl
• WGK Germany: 3
• RTECS: ET9020000
• UN Number: 3276
• Packing Group: I
• Molecular Weight: 103.55
• Beilstein: 1633582
• Reaxy-Rn: 1633582
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633582&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 Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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: 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

Chemical and Physical Properties

• Solubility: Soluble in Chloroform and Ethyl Acetate
• Sensitivity: Air sensitive;Moisture sensitive
• x_refractive_index: 1.442
• x_flash_point_drop_fahrenheit: 195.8 °F
• x_flash_point_drop_centigrade: 85°C
• x_boil_point_char: 195-197°C
• Molecular Weight: 103.550 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 103.019 Da
• Monoisotopic Mass: 103.019 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 61.200
• 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. Xiaolin Pei, Lirong Yang, Gang Xu, Qiuyan Wang, Jianping Wu.  (2013)  Discovery of a new Fe-type nitrile hydratase efficiently hydrating aliphatic and aromatic nitriles by genome mining.  JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC,      [PMID:] [10.1016/j.molcatb.2013.10.015]

2. Rulong Li, Huabin Xing, Qiwei Yang, Xu Zhao, Baogen Su, Zongbi Bao, Yiwen Yang, Qilong Ren.  (2012)  Selective Extraction of 1-Hexene Against n-Hexane in Ionic Liquids with or without Silver Salt.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/ie3001452]

3. Jianchao Hao, Yuan Cheng, Mingyi Tan, Yandong Han, Wenbo Han, Daming Chen, Xinghong Zhang, Guiqing Chen.  (2024)  Ionothermal synthesis of fiber-reinforced carbon aerogel composites from fructose with high mechanical and thermal insulation properties.  COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING,      [PMID:] [10.1016/j.compositesa.2024.108135]

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 628-20-6, the molecular formula is C4H6ClN, and the molecular weight is 103.55 g/mol. InChIKey ZFCFBWSVQWGOJJ-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.