4-nitrophenyl acetate

• ChemBase ID: 102264
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: CC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
• InChIKey: QAUUDNIGJSLPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl acetate
• IUPAC Traditional name: P-nitrophenylacetate
• Synonyms: 4-Nitrophenyl acetate; Acetic acid 4-nitrophenyl ester; p-NITROPHENYL ACETATE; 4-Nitrophenyl acetate; 4-Nitrophenyl acetate; 4-硝基苯基乙酸酯

Database IDs

• CAS Number: 830-03-5
• EC Number: 212-593-5
• MDL Number: MFCD00007326
• Beilstein Number: 515874
• PubChem SID: 24897853; 24869663; 162089561
• PubChem CID: 13243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.520491
• LogD (pH = 7.4): 1.520491
• Log P: 1.520491
• Molar Refractivity: 43.5109 cm^3
• Polarizability: 16.708652 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77 °C(lit.); 77-79 °C; 77-79°C; 77-79°C

Safety Information

• Storage Condition: 0°C
• RTECS: AJ1150000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... PON1(5444)

Product Information

• Purity: ≥99.0% (GC); 95+%; 98+%
• Linear Formula: CH3CO2C6H4NO2

DETAILS

MP Biomedicals - 02100888

Off-white crystals
Used with iodoacetic acid for reductive cleavage of methionine-containing peptides. Also a chromogenic esterase substrate.

Sigma Aldrich - N8130

Packaging
5, 10, 25, 100 g in poly bottle
Substrates
Chromogenic esterase substrate.

Sigma Aldrich - 46021

Other Notes
Activated acetate; reagent for acetylations. Substrate for carboxy-esterase1; Substrate for the determination of lipase2

REFERENCES

• Reagent for the N-acylation of amines, e.g. basic amino acids: Can. J. Chem., 43, 991 (1965); 46, 1047 (1968).