2-hydroxy-3-methoxy-5-nitrobenzaldehyde

• ChemBase ID: 58614
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: c1c(cc(c(c1C=O)O)OC)[N+](=O)[O-]
• Canonical SMILES: COc1cc(cc(c1O)C=O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c1-14-7-3-6(9(12)13)2-5(4-10)8(7)11/h2-4,11H,1H3
• InChIKey: HGKHVFKBOHFYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17028-61-4
• MDL Number: MFCD00017033
• Beilstein Number: 613271
• PubChem SID: 162063377; 24867170
• PubChem CID: 307886

CALCULATED PROPERTIES

• Acid pKa: 6.6344767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7840587
• LogD (pH = 7.4): 1.0043663
• Log P: 1.8144958
• Molar Refractivity: 47.4066 cm^3
• Polarizability: 17.378672 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C; 141-143 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H2(NO2)-2-(OH)CHO

DETAILS

MP Biomedicals - 05204207

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 434086

Packaging
5 g in glass bottle