3-(4-nitrophenyl)prop-2-yn-1-ol

• ChemBase ID: 91758
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: OCC#Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCC#Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2
• InChIKey: IVTAMNNBGCKOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(4-nitrophenyl)prop-2-yn-1-ol
• Synonyms: 3-(4-Nitrophenyl)prop-2-yn-1-ol

Database IDs

• CAS Number: 61266-32-8
• MDL Number: MFCD00168844
• PubChem SID: 162078457
• PubChem CID: 5033713

CALCULATED PROPERTIES

• Acid pKa: 14.103718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6197243
• LogD (pH = 7.4): 1.6197242
• Log P: 1.6197243
• Molar Refractivity: 45.8305 cm^3
• Polarizability: 17.259115 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant