2-fluoro-5-formylbenzonitrile

• ChemBase ID: 33544
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: c1(C#N)c(ccc(c1)C=O)F
• Canonical SMILES: O=Cc1ccc(c(c1)C#N)F
• InChI: InChI=1S/C8H4FNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,5H
• InChIKey: MOFRJTLODZILCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-formylbenzonitrile
• IUPAC Traditional name: 2-fluoro-5-formylbenzonitrile
• Synonyms: 4-Fluoro-3-cyanobenzaldehyde; 2-Fluoro-5-formylbenzonitrile; 3-Cyano-4-fluorobenzaldehyde; 2-Fluoro-5-formylbenzonitrile; 3-Cyano-4-fluorobenzaldehyde; 2-Fluoro-5-formylbenzonitrile 97%; 2-Fluoro-5-formylbenzonitrile; 2-氟-5-甲酰基苯腈

Database IDs

• CAS Number: 218301-22-5
• MDL Number: MFCD01863558
• PubChem SID: 24872874; 160996851
• PubChem CID: 2769582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6845462
• LogD (pH = 7.4): 1.6845462
• Log P: 1.6845462
• Molar Refractivity: 38.58 cm^3
• Polarizability: 13.763454 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 84°C; 80-84 °C(lit.); 80-84°C
• Hydrophobicity(logP): 1.4

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: FC6H3(CHO)CN

DETAILS

Sigma Aldrich - 494089

Application
Starting material for a large-scale synthesis of 3-cyano-4-fluorobenzyl bromide.1
Packaging
5 g in glass bottle

Toronto Research Chemicals - C987515

3-Cyano-4-fluorobenzaldehyde is used in the preparation of heterocyclic compounds as PARP inhibitors for medical use.

REFERENCES

• Cockcroft, X., et al.: Bioorg. Med. Chem. Lett., 16, 1040 (2006)
• Menear, A., et al.: J. Med. Chem., 51, 6581 (2006)