4-nitrophenyl dodecanoate

• ChemBase ID: 102262
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: CCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-14-12-16(13-15-17)19(21)22/h12-15H,2-11H2,1H3
• InChIKey: YNGNVZFHHJEZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl dodecanoate
• IUPAC Traditional name: 4-nitrophenyl dodecanoate
• Synonyms: 4-Nitrophenyl dodecanoate; Dodecanoic acid 4-nitrophenyl ester; 4-Nitrophenyl dodecanoate; 4-Nitrophenyl laurate; p-NITROPHENYL LAURATE

Database IDs

• CAS Number: 1956-11-2
• EC Number: 217-796-2
• MDL Number: MFCD00047730
• Beilstein Number: 1889084
• PubChem SID: 162088615; 24874829
• PubChem CID: 74778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2221446
• LogD (pH = 7.4): 6.2221446
• Log P: 6.2221446
• Molar Refractivity: 90.551 cm^3
• Polarizability: 35.029144 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~46 °C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C18H27NO4

DETAILS

MP Biomedicals - 02100881

Crystalline