methyl 3-hydroxy-4-nitrobenzoate

• ChemBase ID: 70815
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: C(=O)(c1cc(c(cc1)[N+](=O)[O-])O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,10H,1H3
• InChIKey: UEGCRFNWTGYVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-hydroxy-4-nitrobenzoate
• Synonyms: Methyl 3-hydroxy-4-nitrobenzoate; 3-Hydroxy-4-nitrobenzoic acid methyl ester; Methyl 3-hydroxy-4-nitrobenzoate; 3-羟基-2-硝基苯甲酸甲酯

Database IDs

• CAS Number: 713-52-0
• MDL Number: MFCD00016997
• Beilstein Number: 2583832
• PubChem SID: 162036525
• PubChem CID: 294866

CALCULATED PROPERTIES

• Acid pKa: 6.296359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.549463
• LogD (pH = 7.4): 0.5298725
• Log P: 1.6131417
• Molar Refractivity: 46.3847 cm^3
• Polarizability: 17.38524 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C; 92°C
• Hydrophobicity(logP): 2.012

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 95+%; 98%