2-nitrophenyl tetradecanoate

• ChemBase ID: 133597
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: CCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(22)25-19-16-14-13-15-18(19)21(23)24/h13-16H,2-12,17H2,1H3
• InChIKey: UTJSENBBKMWKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrophenyl tetradecanoate
• IUPAC Traditional name: 2-nitrophenyl tetradecanoate
• Synonyms: Tetradecanoic acid 2-nitrophenyl ester; 2-Nitrophenyl myristate

Database IDs

• CAS Number: 59986-46-8
• MDL Number: MFCD00057583
• PubChem SID: 162227874; 24897568
• PubChem CID: 4251333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.1112823
• LogD (pH = 7.4): 7.1112823
• Log P: 7.1112823
• Molar Refractivity: 99.753 cm^3
• Polarizability: 38.712063 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C