4-nitrophenyl tetradecanoate

• ChemBase ID: 102654
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: CCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(22)25-19-16-14-18(15-17-19)21(23)24/h14-17H,2-13H2,1H3
• InChIKey: ZBBNFJIVAHGZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl tetradecanoate
• IUPAC Traditional name: 4-nitrophenyl tetradecanoate
• Synonyms: Tetradecanoic acid 4-nitrophenyl ester; 4-Nitrophenyl tetradecanoate; p-NITROPHENYL MYRISTATE

Database IDs

• CAS Number: 14617-85-7
• EC Number: 238-653-0
• PubChem SID: 162089829
• PubChem CID: 84555

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: 38.708397 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 52.7-54°C

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102459

Crystalline

MP Biomedicals - 05203926

MP Biomedicals Rare Chemical collection