4-fluoro-3-formylbenzonitrile

• ChemBase ID: 52911
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: c1cc(c(cc1C#N)C=O)F
• Canonical SMILES: O=Cc1cc(C#N)ccc1F
• InChI: InChI=1S/C8H4FNO/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3,5H
• InChIKey: QVBHRCAJZGMNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-formylbenzonitrile
• IUPAC Traditional name: 4-fluoro-3-formylbenzonitrile
• Synonyms: 4-Fluoro-3-formylbenzonitrile; 5-CYANO-2-FLUOROBENZALDEHYDE

Database IDs

• CAS Number: 146137-79-3
• MDL Number: MFCD04974126
• PubChem SID: 162057674
• PubChem CID: 10909725

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: 13.7637005 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%