3-Fluoro-5-formylbenzonitrile - ≥95% , CAS No.1003708-42-6

CAS: 1003708-42-6 Cat. No.: F178695 Molecular Weight: 149.1 EC Number: 692-654-4

GRADE & PURITY ≥95%

Synonyms

DTXSID30660590 | CL8322 | Z1198165377 | AM20061042 | 3-Cyano-5-fluorobenzaldehyde | AB21501 | SCHEMBL77140 | AKOS006292954 | SY025400 | J-512520 | LF-0225 | 3-FLUORO-5-FORMYLBENZONITRILE | Benzonitrile, 3-fluoro-5-formyl- | 5-Cyano-3-fluorobenzaldehyde |

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

DTXSID30660590 | CL8322 | Z1198165377 | AM20061042 | 3-Cyano-5-fluorobenzaldehyde | AB21501 | SCHEMBL77140 | AKOS006292954 | SY025400 | J-512520 | LF-0225 | 3-FLUORO-5-FORMYLBENZONITRILE | Benzonitrile, 3-fluoro-5-formyl- | 5-Cyano-3-fluorobenzaldehyde |

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201097
• Canonical Smiles: C1=C(C=C(C=C1C#N)F)C=O
• IUPAC Name: 3-fluoro-5-formylbenzonitrile
• InChIKey: MJDZWYNXMPFSJE-UHFFFAOYSA-N
• INCHI: 1S/C8H4FNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H
• Isomeric SMILES: C1=C(C=C(C=C1C#N)F)C=O
• Molecular Weight: 149.1
• Reaxy-Rn: 19333548
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19333548&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzonitriles Benzaldehydes Fluorobenzenes Aryl fluorides Nitriles Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzonitrile - Benzoyl - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aldehyde - Cyanide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

• Refractive Index: 1.52
• Flash Point(°C): 77°C
• Boil Point(°C): 205°C
• Melt Point(°C): 75-82°C
• Molecular Weight: 149.120 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 149.028 Da
• Monoisotopic Mass: 149.028 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 196.000
• 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