2-(4-nonylphenoxy)acetic acid

• ChemBase ID: 40253
• Molecular Formular: C17H26O3
• Molecular Mass: 278.38654
• Monoisotopic Mass: 278.18819469
• SMILES: C(=O)(COc1ccc(cc1)CCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)
• InChIKey: NISAHDHKGPWBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nonylphenoxy)acetic acid
• IUPAC Traditional name: (p-nonylphenoxy)acetic acid
• Synonyms: 2-(4-Nonylphenoxy)acetic acid

Database IDs

• CAS Number: 3115-49-9
• MDL Number: MFCD00016818
• PubChem SID: 162045016
• PubChem CID: 18380

CALCULATED PROPERTIES

• Acid pKa: 3.7846124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6464698
• LogD (pH = 7.4): 2.094147
• Log P: 5.3635287
• Molar Refractivity: 80.455 cm^3
• Polarizability: 31.691866 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%