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

• ChemBase ID: 44131
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(c(cc(cc1)C(=O)C)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)C(=O)C
• InChI: InChI=1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3
• InChIKey: MMNKVWGVSHRIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-3-nitrophenyl)ethanone
• Synonyms: 1-(4-Hydroxy-3-nitrophenyl)-1-ethanone; 4'-Hydroxy-3'-nitroacetophenone; 4'-Hydroxy-3'-nitroacetophenone; 1-(4-hydroxy-3-nitrophenyl)ethan-1-one; 4′-Hydroxy-3′-nitroacetophenone; 1-(4-Hydroxy-3-nitrophenyl)ethanone; 3'-Nitro-4'-hydroxyacetophenone; 4-Acetyl-2-nitrophenol; 4-Hydroxy-3-nitroacetophenone; 1-(4-Hydroxy-3-nitrophenyl)ethanone; 2-Nitro-4-acetylphenol; NSC 32113; 4'-Hydroxy-3'-nitroacetophenone, >95%; 4'-羟基-3'-硝基苯乙酮; 4′-羟基-3′-硝基苯乙酮

Database IDs

• CAS Number: 6322-56-1
• EC Number: 000-000-0
• MDL Number: MFCD00017002
• Beilstein Number: 1959078
• PubChem SID: 162048894; 24859844
• PubChem CID: 138723

CALCULATED PROPERTIES

• Acid pKa: 5.000779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56222147
• LogD (pH = 7.4): -0.6851312
• Log P: 1.1673121
• Molar Refractivity: 44.7622 cm^3
• Polarizability: 16.63043 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 131-133°C; 132-135 °C(lit.); 132-135°C; 133 - 135°C
• Hydrophobicity(logP): 1.531

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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%; 95%; 98%
• Linear Formula: HOC6H3(NO2)COCH3

DETAILS

Sigma Aldrich - 330256

Packaging
1 g in glass bottle