3-fluoro-5-formylbenzonitrile

• ChemBase ID: 61754
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: N#Cc1cc(cc(c1)C=O)F
• Canonical SMILES: O=Cc1cc(C#N)cc(c1)F
• InChI: InChI=1S/C8H4FNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H
• InChIKey: MJDZWYNXMPFSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-formylbenzonitrile
• IUPAC Traditional name: 3-fluoro-5-formylbenzonitrile
• Synonyms: 3-Fluoro-5-formylbenzonitrile

Database IDs

• CAS Number: 1003708-42-6
• MDL Number: MFCD04974123
• PubChem SID: 162027495
• PubChem CID: 44754917

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: 13.762885 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%