(4-nitrophenyl)methyl acetate

• ChemBase ID: 110783
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: CC(=O)OCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
• InChIKey: QNXQLPUEZYZYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methyl acetate
• IUPAC Traditional name: acetic acid, nitrobenzyl ester
• Synonyms: 4-Nitrobenzyl acetate; p-NITROBENZYL ACETATE

Database IDs

• CAS Number: 619-90-9
• MDL Number: MFCD00024781
• PubChem SID: 162103032
• PubChem CID: 12094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5870056
• LogD (pH = 7.4): 1.5870056
• Log P: 1.5870056
• Molar Refractivity: 48.3459 cm^3
• Polarizability: 18.545324 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05216299

MP Biomedicals Rare Chemical collection