2-nitrophenyl octadecanoate

• ChemBase ID: 131357
• Molecular Formular: C24H39NO4
• Molecular Mass: 405.57076
• Monoisotopic Mass: 405.28790873
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(26)29-23-20-18-17-19-22(23)25(27)28/h17-20H,2-16,21H2,1H3
• InChIKey: GQOFUYZAMTVGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrophenyl octadecanoate
• IUPAC Traditional name: 2-nitrophenyl octadecanoate
• Synonyms: Octadecanoic acid 2-nitrophenyl ester; 2-Nitrophenyl stearate

Database IDs

• CAS Number: 104809-27-0
• MDL Number: MFCD00057585
• PubChem SID: 24897646; 162225635
• PubChem CID: 4279087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.889557
• LogD (pH = 7.4): 8.889557
• Log P: 8.889557
• Molar Refractivity: 118.157 cm^3
• Polarizability: 46.077015 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: off-white

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C