4-(4-nitrophenyl)butanoic acid

• ChemBase ID: 60615
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1c(ccc(c1)CCCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13)
• InChIKey: WQMLUHZFRFCQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)butanoic acid
• IUPAC Traditional name: 4-(4-nitrophenyl)butanoic acid
• Synonyms: 4-(4-Nitrophenyl)butanoic acid; 4-(4-Nitrophenyl)butyric acid; 4-(4-硝基苯基)丁酸

Database IDs

• CAS Number: 5600-62-4
• EC Number: 227-019-9
• MDL Number: MFCD00007387
• Beilstein Number: 2051992
• PubChem SID: 24897547; 24886593; 162026356
• PubChem CID: 79711

CALCULATED PROPERTIES

• Acid pKa: 3.469533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41917017
• LogD (pH = 7.4): -0.9441469
• Log P: 2.4401157
• Molar Refractivity: 53.8923 cm^3
• Polarizability: 20.13417 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93 °C(lit.); 91-95 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (T); 98%
• Grade: purum
• Linear Formula: O2NC6H4(CH2)3CO2H

DETAILS

Sigma Aldrich - N20506

Packaging
25 g in poly bottle
5 g in glass bottle