ethyl 4-hydroxy-3-nitrobenzoate

• ChemBase ID: 287095
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: O=C(OCC)c1ccc(O)c([N+](=O)[O-])c1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3
• InChIKey: FBHJNBWUGONVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-hydroxy-3-nitrobenzoate
• Synonyms: 4-Hydroxy-3-nitrobenzoic acid ethyl ester; Ethyl 4-hydroxy-3-nitrobenzoate; Ethyl 4-hydroxy-3-nitrobenzoate; 4-羟基-3-硝基苯甲酸乙酯

Database IDs

• CAS Number: 19013-10-6
• EC Number: 242-751-9
• MDL Number: MFCD00016999
• Beilstein Number: 2121319
• PubChem SID: 180672626
• PubChem CID: 87895

CALCULATED PROPERTIES

• Acid pKa: 5.7367625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7739693
• LogD (pH = 7.4): 0.46712476
• Log P: 1.9699496
• Molar Refractivity: 51.1333 cm^3
• Polarizability: 19.197422 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%