3-fluoro-4-formylbenzonitrile

• ChemBase ID: 67271
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: C(=O)c1c(cc(cc1)C#N)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)C=O
• InChI: InChI=1S/C8H4FNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H
• InChIKey: QXHUSGWCFSXQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-formylbenzonitrile
• IUPAC Traditional name: 3-fluoro-4-formylbenzonitrile
• Synonyms: 2-fluoro-4-cyanobenzaldehyde; 4-Cyano-2-fluorobenzaldehyde; 3-Fluoro-4-formylbenzonitrile 98%; 4-Cyano-2-fluorobenzaldehyde; 3-fluoro-4-formylbenzonitrile

Database IDs

• CAS Number: 105942-10-7
• MDL Number: MFCD07368786
• PubChem SID: 162033007
• PubChem CID: 2783150

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: 13.764337 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79°C; 79 - 81°C
• Hydrophobicity(logP): 1.368

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%