4-(4-nitrophenoxy)benzoic acid

• ChemBase ID: 56127
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: c1cc(C(=O)O)ccc1Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)
• InChIKey: XTVBFFGZCMYUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-nitrophenoxy)benzoic acid
• Synonyms: 4-(4-Nitrophenoxy)benzoic acid; 4-(4-Nitrophenoxy)benzoic acid; 4-(4-硝基苯氧基)苯甲酸

Database IDs

• CAS Number: 16309-45-8
• MDL Number: MFCD00429494
• PubChem SID: 24884427; 162060890
• PubChem CID: 292066

CALCULATED PROPERTIES

• Acid pKa: 4.2983913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.845051
• LogD (pH = 7.4): 0.10693593
• Log P: 3.0711
• Molar Refractivity: 65.8755 cm^3
• Polarizability: 24.903582 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-242 °C; 238-242°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-43-50
• Safety Statements: 24-37-57; 36/37-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H317-H400; H302-H317-H400
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A; P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4OC6H4CO2H

DETAILS

Sigma Aldrich - 659479

Packaging
1, 5 g in glass bottle