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218301-22-5 molecular structure
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2-fluoro-5-formylbenzonitrile

ChemBase ID: 33544
Molecular Formular: C8H4FNO
Molecular Mass: 149.1218632
Monoisotopic Mass: 149.02769197
SMILES and InChIs

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

Cite this record

CBID:33544 http://www.chembase.cn/molecule-33544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
218301-22-5
MDL Number
MFCD01863558
PubChem SID
160996851
24872874
PubChem CID
2769582

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6845462  LogD (pH = 7.4) 1.6845462 
Log P 1.6845462  Molar Refractivity 38.58 cm3
Polarizability 13.763454 Å3 Polar Surface Area 40.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80 - 84°C expand Show data source
80-84 °C(lit.) expand Show data source
80-84°C expand Show data source
Hydrophobicity(logP)
1.4 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
FC6H3(CHO)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 494089 external link
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 external link
3-Cyano-4-fluorobenzaldehyde is used in the preparation of heterocyclic compounds as PARP inhibitors for medical use.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cockcroft, X., et al.: Bioorg. Med. Chem. Lett., 16, 1040 (2006)
  • • Menear, A., et al.: J. Med. Chem., 51, 6581 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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