4-nitrophenyl octanoate

• ChemBase ID: 155931
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H19NO4/c1-2-3-4-5-6-7-14(16)19-13-10-8-12(9-11-13)15(17)18/h8-11H,2-7H2,1H3
• InChIKey: GGIDEJQGAZSTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl octanoate
• IUPAC Traditional name: 4-nitrophenyl octanoate
• Synonyms: 4-Nitrophenyl caprylate; Caprylic acid 4-nitrophenyl ester; Octanoic acid 4-nitrophenyl ester; 4-Nitrophenyl octanoate; 4-硝基苯基辛酸酯

Database IDs

• CAS Number: 1956-10-1
• EC Number: 000-000-0
• MDL Number: MFCD00024665
• Beilstein Number: 8989916
• PubChem SID: 24853013; 162250069
• PubChem CID: 97416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.44387
• LogD (pH = 7.4): 4.44387
• Log P: 4.44387
• Molar Refractivity: 71.1428 cm^3
• Polarizability: 27.68067 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.082; 1.095 g/mL at 20 °C(lit.)
• Refractive Index: 1.5130; n20/D 1.510

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%
• Empirical Formula (Hill Notation): C14H19NO4