methyl 3-(hydroxymethyl)-5-nitrobenzoate

• ChemBase ID: 806574
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: c1(C(=O)OC)cc(cc(c1)[N+](=O)[O-])CO
• Canonical SMILES: OCc1cc(cc(c1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C9H9NO5/c1-15-9(12)7-2-6(5-11)3-8(4-7)10(13)14/h2-4,11H,5H2,1H3
• InChIKey: NNMLFVLQJJIINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(hydroxymethyl)-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-(hydroxymethyl)-5-nitrobenzoate
• Synonyms: METHYL 3-(HYDROXYMETHYL)-5-NITROBENZOATE

Database IDs

• CAS Number: 53732-08-4

CALCULATED PROPERTIES

• Acid pKa: 14.339579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1493572
• LogD (pH = 7.4): 1.1493572
• Log P: 1.1493572
• Molar Refractivity: 51.2197 cm^3
• Polarizability: 19.203186 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%