1-(2-hydroxy-5-nitrophenyl)ethan-1-one

• ChemBase ID: 60169
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1cc(cc(c1O)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H7NO4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3
• InChIKey: LNCBPUWMGYOISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-5-nitrophenyl)ethanone
• Synonyms: 1-(2-hydroxy-5-nitrophenyl)ethan-1-one; 1-(2-Hydroxy-5-nitrophenyl)ethanone; 2′-Hydroxy-5′-nitroacetophenone; 2'-Hydroxy-5'-nitroacetophenone; 2′-羟基-5′-硝基苯乙酮

Database IDs

• CAS Number: 1450-76-6
• MDL Number: MFCD00463816
• PubChem SID: 162025910; 24883458
• PubChem CID: 248079

CALCULATED PROPERTIES

• Acid pKa: 6.7835217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7954761
• LogD (pH = 7.4): 1.1226163
• Log P: 1.8173122
• Molar Refractivity: 44.7622 cm^3
• Polarizability: 16.629526 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)
• Hydrophobicity(logP): 1.991

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: O2NC6H3(OH)COCH3

DETAILS

Sigma Aldrich - 646393

Packaging
1, 10 g in glass bottle