3-methoxy-2-nitrobenzaldehyde

• ChemBase ID: 68825
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)c1c(c(ccc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1[N+](=O)[O-])C=O
• InChI: InChI=1S/C8H7NO4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3
• InChIKey: GDTUACILWWLIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 3-methoxy-2-nitrobenzaldehyde
• Synonyms: 3-Methoxy-2-nitrobenzaldehyde; 3-Methoxy-2-nitrobenzaldehyde; 3-甲氧基-2-硝基苯甲醛

Database IDs

• CAS Number: 53055-05-3
• EC Number: 258-332-9
• MDL Number: MFCD00007135
• Beilstein Number: 1959385
• PubChem SID: 24883817; 24850038; 162034555
• PubChem CID: 98867

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: 16.701784 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C(lit.); 99-103 °C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%; ≥97.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: CH3OC6H3(NO2)CHO

DETAILS

Sigma Aldrich - 163821

Packaging
5, 25 g in glass bottle