methyl 4-hydroxy-3-nitrobenzoate

• ChemBase ID: 251178
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: [N+](=O)(c1cc(C(=O)OC)ccc1O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3
• InChIKey: GNCWCTBHZCBXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-hydroxy-3-nitrobenzoate
• Synonyms: 4-Hydroxy-3-nitrobenzoic acid methyl ester; Methyl 4-hydroxy-3-nitrobenzoate; methyl 4-hydroxy-3-nitrobenzoate; 4-羟基-3-硝基苯甲酸甲酯

Database IDs

• CAS Number: 99-42-3
• EC Number: 202-755-3
• MDL Number: MFCD00014695
• Beilstein Number: 2115197
• PubChem SID: 164307088
• PubChem CID: 66835

CALCULATED PROPERTIES

• Acid pKa: 5.739488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4181422
• LogD (pH = 7.4): 0.11204289
• Log P: 1.6131417
• Molar Refractivity: 46.3847 cm^3
• Polarizability: 17.384373 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77°C
• Hydrophobicity(logP): 2.012

Safety Information

• RTECS: DH2528400
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• 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%; 98+%