4-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]phenyl octadecanoate

• ChemBase ID: 158401
• Molecular Formular: C30H43N3O5
• Molecular Mass: 525.67952
• Monoisotopic Mass: 525.32027149
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(c(c1)/N=N/c1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(c(c1)/N=N/c1ccc(cc1)[N+](=O)[O-])O
• InChI: InChI=1S/C30H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(35)38-27-22-23-29(34)28(24-27)32-31-25-18-20-26(21-19-25)33(36)37/h18-24,34H,2-17H2,1H3
• InChIKey: PFFMMSMPWWFORK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]phenyl octadecanoate
• IUPAC Traditional name: 4-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]phenyl octadecanoate
• Synonyms: ETH 2412; 5-Octadecanoyloxy-2-(4-nitrophenylazo)phenol; Chromoionophore IV; 5-十八酰氧基-2-(4-硝基苯偶氮)苯酚; 生色离子载体 IV

Database IDs

• CAS Number: 124522-01-6
• MDL Number: MFCD00213938
• Beilstein Number: 8244430
• PubChem SID: 24856412; 162252537
• PubChem CID: 6292849

CALCULATED PROPERTIES

• Acid pKa: 11.51194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 10.991884
• LogD (pH = 7.4): 10.991852
• Log P: 10.991885
• Molar Refractivity: 154.4569 cm^3
• Polarizability: 57.916603 Å^3
• Polar Surface Area: 117.07 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 121-125 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C30H43N3O5

DETAILS

Sigma Aldrich - 27089

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Assay of lipophilic anions, e.g. nitrate, with solvent polymeric optode membrane based on ETH 24121
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH