2,2-dihydroxy-1-(4-nitrophenyl)ethan-1-one

• ChemBase ID: 294495
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: c1cc(ccc1[N+](=O)[O-])C(=O)C(O)O
• Canonical SMILES: OC(C(=O)c1ccc(cc1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H7NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4,8,11-12H
• InChIKey: DUGSDYIJZMWGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dihydroxy-1-(4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2,2-dihydroxy-1-(4-nitrophenyl)ethanone
• Synonyms: 4-Nitrophenylglyoxal hydrate

Database IDs

• CAS Number: 4996-22-9
• MDL Number: MFCD07776822
• PubChem SID: 180680026
• PubChem CID: 280202

CALCULATED PROPERTIES

• Acid pKa: 10.479983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36488524
• LogD (pH = 7.4): 0.36452904
• Log P: 0.3648898
• Molar Refractivity: 45.6819 cm^3
• Polarizability: 17.334219 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%