1-(3-hydroxy-2-nitrophenyl)ethan-1-one

• ChemBase ID: 170968
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(cccc(c1[N+](=O)[O-])C(=O)C)O
• Canonical SMILES: [O-][N+](=O)c1c(O)cccc1C(=O)C
• InChI: InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(11)8(6)9(12)13/h2-4,11H,1H3
• InChIKey: BZNKOXMJWOAKKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-2-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxy-2-nitrophenyl)ethanone
• Synonyms: 1-(3-Hydroxy-2-nitrophenyl)-ethanone; 3'-Hydroxy-2'-nitroacetophenone; 1-(3-Hydroxy-2-nitrophenyl)ethanone

Database IDs

• CAS Number: 53967-72-9
• MDL Number: MFCD06251784
• PubChem SID: 164226878
• PubChem CID: 11636928

CALCULATED PROPERTIES

• Acid pKa: 6.1980734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0888196
• LogD (pH = 7.4): 9.3511876E-4
• Log P: 1.1673121
• Molar Refractivity: 44.7622 cm^3
• Polarizability: 16.634401 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Powder

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%