(2E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoic acid

• ChemBase ID: 265624
• Molecular Formular: C9H6FNO4
• Molecular Mass: 211.1466432
• Monoisotopic Mass: 211.0280859
• SMILES: [N+](=O)(c1cc(ccc1/C=C/C(=O)O)F)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C9H6FNO4/c10-7-3-1-6(2-4-9(12)13)8(5-7)11(14)15/h1-5H,(H,12,13)/b4-2+
• InChIKey: RVXINQZTGUTIDC-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD13185634
• PubChem SID: 164321534
• PubChem CID: 47002469

CALCULATED PROPERTIES

• Acid pKa: 2.9386961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2993371
• LogD (pH = 7.4): -1.2626594
• Log P: 2.2187724
• Molar Refractivity: 50.601 cm^3
• Polarizability: 17.936796 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%