3-(4-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 93746
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: O=C(c1ccc(cc1)F)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
• InChIKey: LOJBBLDAJBJVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-oxopropanenitrile
• Synonyms: 4-Fluorobenzoylacetonitrile; 3-Oxo-3-(4-fluorophenyl)propionitrile; 4-Fluoro-γ-oxobenzenepropanenitrile; 4-Fluorophenacyl cyanide; 4-Fluorobenzoylacetonitrile; 3-(4-fluorophenyl)-3-oxopropanenitrile; 3-氧-3-(4-氟苯基)丙腈; 4-氟-μ-氧代苯丙腈; 4-氟苯甲酰甲基氰化物; 4-氟苯甲酰基乙腈

Database IDs

• CAS Number: 4640-67-9
• MDL Number: MFCD00662062
• PubChem SID: 24885659; 162080412
• PubChem CID: 2783172

CALCULATED PROPERTIES

• Acid pKa: 8.8036995
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.623557
• LogD (pH = 7.4): 1.6069758
• Log P: 1.6237726
• Molar Refractivity: 42.0006 cm^3
• Polarizability: 15.447455 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C; 84-88 °C
• Hydrophobicity(logP): 0.938

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H6FNO

DETAILS

Sigma Aldrich - 681822

Packaging
1, 5 g in glass bottle