4-nitrophenyl 3-bromo-2,2-diethoxypropanoate

• ChemBase ID: 137929
• Molecular Formular: C13H16BrNO6
• Molecular Mass: 362.17324
• Monoisotopic Mass: 361.01609924
• SMILES: CCOC(CBr)(C(=O)Oc1ccc(cc1)[N+](=O)[O-])OCC
• Canonical SMILES: BrCC(C(=O)Oc1ccc(cc1)[N+](=O)[O-])(OCC)OCC
• InChI: InChI=1S/C13H16BrNO6/c1-3-19-13(9-14,20-4-2)12(16)21-11-7-5-10(6-8-11)15(17)18/h5-8H,3-4,9H2,1-2H3
• InChIKey: KJPCBBYQNDWZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 3-bromo-2,2-diethoxypropanoate
• IUPAC Traditional name: 4-nitrophenyl 3-bromo-2,2-diethoxypropanoate
• Synonyms: 4-Nitrophenyl 3-bromo-2,2-diethoxypropionate; 4-硝基苯基 3-溴-2,2-二乙氧基丙酸酯

Database IDs

• CAS Number: 87224-03-1
• MDL Number: MFCD00010296
• PubChem SID: 162232189
• PubChem CID: 5076551

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7275584
• LogD (pH = 7.4): 3.7275584
• Log P: 3.7275584
• Molar Refractivity: 78.8314 cm^3
• Polarizability: 30.19845 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrCH2C(OC2H5)2CO2C6H4NO2

DETAILS

Sigma Aldrich - 277274

Application
Starting material for heterocycles.
Packaging
1 g in glass bottle