3-(4-nitrophenyl)prop-2-ynoic acid

• ChemBase ID: 175370
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: c1c(ccc(c1)C#CC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C#Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H5NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,(H,11,12)
• InChIKey: SMMZCQTZVBTDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(4-nitrophenyl)prop-2-ynoic acid
• Synonyms: 3-(4-Nitrophenyl)-2-propynoic Acid; 3-(4-Nitrophenyl)propiolic Acid; NSC 61874; (4-Nitrophenyl)propiolic Acid

Database IDs

• CAS Number: 2216-24-2
• PubChem SID: 164231280
• PubChem CID: 247394

CALCULATED PROPERTIES

• Acid pKa: 1.7766774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2225316
• LogD (pH = 7.4): -1.4337958
• Log P: 2.092188
• Molar Refractivity: 45.773 cm^3
• Polarizability: 17.22866 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 189-191°C

Safety Information

• Storage Condition: Refrigerator