methyl 4-(2-methoxy-2-oxoethyl)-3-nitrobenzoate

• ChemBase ID: 65842
• Molecular Formular: C11H11NO6
• Molecular Mass: 253.20814
• Monoisotopic Mass: 253.05863708
• SMILES: c1c(cc(c(c1)CC(=O)OC)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C11H11NO6/c1-17-10(13)6-7-3-4-8(11(14)18-2)5-9(7)12(15)16/h3-5H,6H2,1-2H3
• InChIKey: DCDSLKRPXTVJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-methoxy-2-oxoethyl)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(2-methoxy-2-oxoethyl)-3-nitrobenzoate
• Synonyms: Methyl 4-(2-methoxy-2-oxoethyl)-3-nitrobenzoate

Database IDs

• CAS Number: 334952-07-7
• MDL Number: MFCD18207133
• PubChem SID: 162031581
• PubChem CID: 22567524

CALCULATED PROPERTIES

• Acid pKa: 19.026941
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7003493
• LogD (pH = 7.4): 1.7003493
• Log P: 1.7003493
• Molar Refractivity: 61.4847 cm^3
• Polarizability: 23.062946 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77°C
• Boiling Point: 370#
• Density: 1.318

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%