3-Chloro-2-fluorobenzonitrile - ≥98%(GC) , CAS No.94087-40-8

CAS: 94087-40-8 Cat. No.: C124026 Molecular Weight: 155.56 EC Number: 301-934-4

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL1813129 | 3-Chloro-2-fluorobenzonitrile, 97% | Benzonitrile, 3-chloro-2-fluoro- | C2562 | EN300-25315 | QR862S6CEL | FT-0642258 | 2-fluoro-3-chlorobenzonitrile | 3-Chloro-2-fluorobenzonitrile | Z203046368 | UNII-QR862S6CEL | AKOS005063966 | CL8187

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1813129 | 3-Chloro-2-fluorobenzonitrile, 97% | Benzonitrile, 3-chloro-2-fluoro- | C2562 | EN300-25315 | QR862S6CEL | FT-0642258 | 2-fluoro-3-chlorobenzonitrile | 3-Chloro-2-fluorobenzonitrile | Z203046368 | UNII-QR862S6CEL | AKOS005063966 | CL8187

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488190150
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190150
• Canonical Smiles: C1=CC(=C(C(=C1)Cl)F)C#N
• IUPAC Name: 3-chloro-2-fluorobenzonitrile
• InChIKey: CHKLNKWJIDQKFV-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)F)C#N
• WGK Germany: 3
• Molecular Weight: 155.56
• Reaxy-Rn: 6323056
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6323056&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Nitriles Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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 Methanol
• Flash Point(°F): 163.4 °F
• Flash Point(°C): 73°C(163°F)
• Melt Point(°C): 40-44°C
• Molecular Weight: 155.550 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 154.994 Da
• Monoisotopic Mass: 154.994 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 162.000
• 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