4-nitrophenyl 2,2-dimethylpropanoate

• ChemBase ID: 75328
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: [N+](=O)(c1ccc(cc1)OC(=O)C(C)(C)C)[O-]
• Canonical SMILES: O=C(C(C)(C)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO4/c1-11(2,3)10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3
• InChIKey: QADVJDGFQGNSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 4-nitrophenyl 2,2-dimethylpropanoate
• Synonyms: 4-Nitrophenyl trimethylacetate; 4-Nitrophenyl pivalate; 4-Nitrophenyl trimethylacetate; 4-硝基苯基三甲基乙酸盐; 三甲基乙酸对硝基苯酯

Database IDs

• CAS Number: 4195-17-9
• EC Number: 224-076-1
• MDL Number: MFCD00007325
• PubChem SID: 162040246; 24848195
• PubChem CID: 77859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3200274
• LogD (pH = 7.4): 3.3200274
• Log P: 3.3200274
• Molar Refractivity: 58.2175 cm^3
• Polarizability: 22.1834 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CCO2C6H4NO2

DETAILS

Sigma Aldrich - 135046

Packaging
25 g in poly bottle
5 g in glass bottle