(2Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enal

• ChemBase ID: 12308
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: C(=O)/C(=C\O)/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O/C=C(/c1ccc(cc1)[N+](=O)[O-])\C=O
• InChI: InChI=1S/C9H7NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-6,11H/b8-5+
• InChIKey: ITSOOOACTGSLMS-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enal
• IUPAC Traditional name: (2Z)-3-hydroxy-2-(4-nitrophenyl)prop-2-enal
• Synonyms: (2Z)-3-Hydroxy-2-(4-nitrophenyl)acrylaldehyde

Database IDs

• MDL Number: MFCD04037971
• PubChem SID: 160975615
• PubChem CID: 2761096

CALCULATED PROPERTIES

• Acid pKa: 7.36906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3861605
• LogD (pH = 7.4): 1.0753528
• Log P: 1.3919905
• Molar Refractivity: 50.1205 cm^3
• Polarizability: 18.293108 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233°C(dec)

Safety Information

• TSCA Listed: false