2-hydroxy-5-methoxy-3-nitrobenzaldehyde

• ChemBase ID: 143329
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: COc1cc(c(c(c1)[N+](=O)[O-])O)C=O
• Canonical SMILES: COc1cc(C=O)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H7NO5/c1-14-6-2-5(4-10)8(11)7(3-6)9(12)13/h2-4,11H,1H3
• InChIKey: CCHTVTHOPTTYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methoxy-3-nitrobenzaldehyde
• IUPAC Traditional name: 2-hydroxy-5-methoxy-3-nitrobenzaldehyde
• Synonyms: 2-Hydroxy-5-methoxy-3-nitrobenzaldehyde; 2-羟基-5-甲氧基-3-硝基苯甲醛

Database IDs

• CAS Number: 34549-69-4
• MDL Number: MFCD00016640
• PubChem SID: 162237550
• PubChem CID: 522218

CALCULATED PROPERTIES

• Acid pKa: 5.8720937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6627553
• LogD (pH = 7.4): 0.40547237
• Log P: 1.8144958
• Molar Refractivity: 48.4108 cm^3
• Polarizability: 17.379673 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-134 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7NO5

DETAILS

Sigma Aldrich - 722073

Packaging
5 g in glass bottle