4-nitrophenyl 2-bromoacetate

• ChemBase ID: 302066
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: c1cc(ccc1[N+](=O)[O-])OC(=O)CBr
• Canonical SMILES: BrCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
• InChIKey: HVNXGOPARVAZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-bromoacetate
• IUPAC Traditional name: 4-nitrophenyl 2-bromoacetate
• Synonyms: Bromoacetic acid p-nitrophenyl ester; 4-Nitrophenyl bromoacetate; 4-硝基苯酚溴乙酯

Database IDs

• CAS Number: 19199-82-7
• EC Number: 000-000-0
• MDL Number: MFCD00051840
• Beilstein Number: 2529186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.24333
• LogD (pH = 7.4): 2.24333
• Log P: 2.24333
• Molar Refractivity: 51.2476 cm^3
• Polarizability: 19.660488 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H318-H315-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Reagent for introduction of the bromoacetyl group, compare 4-Nitrophenyl acetate, L00314.