2-nitrophenyl acetate

• ChemBase ID: 102261
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: CC(=O)Oc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
• InChIKey: MRCKRGSNLOHYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrophenyl acetate
• IUPAC Traditional name: O-nitrophenyl acetate
• Synonyms: 2-Nitrophenyl acetate; o-NITROPHENYL ACETATE; 2-Nitrophenyl acetate; 2-硝基苯基乙酸酯

Database IDs

• CAS Number: 610-69-5
• EC Number: 210-233-1
• MDL Number: MFCD00007095
• PubChem SID: 162088654; 24855624
• PubChem CID: 11890

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: 44.5151 cm^3
• Polarizability: 16.712078 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41 °C(lit.)
• Boiling Point: 141 °C/11 mmHg(lit.)
• Flash Point: 113 °C; 235 °F

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: CH3CO2C6H4NO2

DETAILS

MP Biomedicals - 02100880

Light yellow crystals