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

• ChemBase ID: 91757
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: OCC#Cc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: OCC#Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,11H,6H2
• InChIKey: UFFZMWJSXZWEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103606-71-9
• MDL Number: MFCD04039146
• PubChem SID: 162078456
• PubChem CID: 4452779

CALCULATED PROPERTIES

• Acid pKa: 14.10663
• 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: 17.259363 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant