1-(4-fluoro-3-nitrophenyl)ethan-1-one

• ChemBase ID: 22262
• Molecular Formular: C8H6FNO3
• Molecular Mass: 183.1365432
• Monoisotopic Mass: 183.03317128
• SMILES: c1c(c(cc(c1)C(=O)C)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C8H6FNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
• InChIKey: PTCNZDJJIOLIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoro-3-nitrophenyl)ethanone
• Synonyms: 1-(4-fluoro-3-nitrophenyl)ethanone; 1-(4-fluoro-3-nitrophenyl)ethan-1-one; 4'-Fluoro-3'-nitroacetophenone; 4′-Fluor-3′-nitroacetophenon; 4′-Fluoro-3′-nitroacetophenone; 1-(4-Fluoro-3-nitrophenyl)ethan-1-one; 4'-Fluoro-3'-nitroacetophenone; 4'-氟-3'-硝基苯乙酮

Database IDs

• CAS Number: 400-93-1
• MDL Number: MFCD00115369
• Beilstein Number: 2211976
• PubChem SID: 24884850; 160985569
• PubChem CID: 2734612

CALCULATED PROPERTIES

• Acid pKa: 15.660184
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6135795
• LogD (pH = 7.4): 1.6135795
• Log P: 1.6135795
• Molar Refractivity: 42.9977 cm^3
• Polarizability: 15.756717 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50°C; 47 - 51°C; 47-51 °C; 48-50°C
• Boiling Point: 118-120°C/0.8mm; 118-120°C/0.8mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Hydrophobicity(logP): 1.336

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 24-26-37; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H317-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6FNO3

DETAILS

Sigma Aldrich - 676357

Packaging
1, 5 g in glass bottle