2-methoxy-5-nitrobenzaldehyde

• ChemBase ID: 150997
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: COc1ccc(cc1C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-13-8-3-2-7(9(11)12)4-6(8)5-10/h2-5H,1H3
• InChIKey: YWVSKFXYEWMHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-methoxy-5-nitrobenzaldehyde
• Synonyms: 2-Methoxy-5-nitrobenzaldehyde; 2-甲氧基-5-硝基苯甲醛

Database IDs

• CAS Number: 25016-02-8
• MDL Number: MFCD02093683
• PubChem SID: 24873843; 162245156
• PubChem CID: 90685

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: 46.4299 cm^3
• Polarizability: 16.69692 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3(NO2)CHO

DETAILS

Sigma Aldrich - 515760

Packaging
5 g in glass bottle