4-nitro-2-(prop-2-en-1-yl)phenol

• ChemBase ID: 247587
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: [N+](=O)(c1cc(c(cc1)O)CC=C)[O-]
• Canonical SMILES: C=CCc1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c1-2-3-7-6-8(10(12)13)4-5-9(7)11/h2,4-6,11H,1,3H2
• InChIKey: CTLDTPXQBNNIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 4-nitro-2-(prop-2-en-1-yl)phenol
• Synonyms: 2-allyl-4-nitrophenol

Database IDs

• CAS Number: 19182-96-8
• MDL Number: MFCD06655440
• PubChem SID: 164303497
• PubChem CID: 258439

CALCULATED PROPERTIES

• Acid pKa: 6.8417125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6890492
• LogD (pH = 7.4): 2.0556653
• Log P: 2.7082355
• Molar Refractivity: 49.6509 cm^3
• Polarizability: 18.088537 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%