2-nitrophenyl hexadecanoate

• ChemBase ID: 133810
• Molecular Formular: C22H35NO4
• Molecular Mass: 377.5176
• Monoisotopic Mass: 377.25660861
• SMILES: CCCCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(24)27-21-18-16-15-17-20(21)23(25)26/h15-18H,2-14,19H2,1H3
• InChIKey: GOOWMQLOYNJICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrophenyl hexadecanoate
• IUPAC Traditional name: 2-nitrophenyl hexadecanoate
• Synonyms: Hexadecanoic acid 2-nitrophenyl ester; 2-Nitrophenyl palmitate

Database IDs

• CAS Number: 104809-26-9
• MDL Number: MFCD00057584
• PubChem SID: 162228087; 24897578
• PubChem CID: 4072416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.00042
• LogD (pH = 7.4): 8.00042
• Log P: 8.00042
• Molar Refractivity: 108.955 cm^3
• Polarizability: 42.393635 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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