2-nonylphenol

• ChemBase ID: 128649
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: Oc1ccccc1CCCCCCCCC
• Canonical SMILES: CCCCCCCCCc1ccccc1O
• InChI: InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3
• InChIKey: SNQQPOLDUKLAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nonylphenol
• IUPAC Traditional name: nonylphenol
• Synonyms: Phenol; nonyl-; Nonylphenol

Database IDs

• CAS Number: 25154-52-3
• PubChem SID: 162222956
• PubChem CID: 67296
• CHEMBL: 153062
• Chemspider ID: 60628
• Wikipedia Title: Nonylphenol

CALCULATED PROPERTIES

• Acid pKa: 10.296632
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7396445
• LogD (pH = 7.4): 5.739104
• Log P: 5.739651
• Molar Refractivity: 69.8881 cm^3
• Polarizability: 27.476019 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 6 mg/L (pH 7) in water
• Apperance: Light yellow viscous liquid with phenolic smell
• Melting Point: -8 – 2 °C
• Boiling Point: 293 to 297 °C
• Density: 0.953

Safety Information

• Main Hazard: low level endrocrine disruptor