2-methoxy-4-nitrobenzaldehyde

• ChemBase ID: 142494
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: COc1cc(ccc1C=O)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1C=O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-5H,1H3
• InChIKey: LEBUUZXTHMCZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-nitrobenzaldehyde
• IUPAC Traditional name: 2-methoxy-4-nitrobenzaldehyde
• Synonyms: 2-Methoxy-4-nitrobenzaldehyde; 2-Methoxy-4-nitro-benzaldehyde; 2-甲氧基-4-硝基苯甲醛

Database IDs

• CAS Number: 136507-15-8
• MDL Number: MFCD02683052
• PubChem SID: 162236723; 24884343
• PubChem CID: 2759599

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4680611
• LogD (pH = 7.4): 1.4680611
• Log P: 1.4680611
• Molar Refractivity: 45.4257 cm^3
• Polarizability: 16.69783 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: O2NC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 658324

Application
Building block used in the preparation of 5-aryloxazoles.1,2
Packaging
1, 5 g in glass bottle