4-hydroxy-3-methoxy-5-nitrobenzaldehyde

• ChemBase ID: 68209
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: C(=O)c1cc(c(c(c1)[N+](=O)[O-])O)OC
• Canonical SMILES: O=Cc1cc(OC)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
• InChIKey: ZEHYRTJBFMZHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 5-nitrovanillin
• Synonyms: 4-Hydroxy-3-methoxy-5-nitrobenzaldehyde; 4-Hydroxy-3-methoxy-5-nitrobenzaldehyde; 5-Nitrovanillin; 5-NITROVANILLIN; 4-羟基-3-甲氧基-5-硝基苯甲醛; 5-硝基香兰素

Database IDs

• CAS Number: 6635-20-7
• EC Number: 229-633-2
• MDL Number: MFCD00007118
• Beilstein Number: 1973746
• PubChem SID: 24897597; 162033941
• PubChem CID: 81134

CALCULATED PROPERTIES

• Acid pKa: 5.246687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72698313
• LogD (pH = 7.4): -0.58550763
• Log P: 1.1644957
• Molar Refractivity: 47.4066 cm^3
• Polarizability: 17.379538 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175 °C(lit.); 174-178°C

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: 95+%; 97%
• Linear Formula: 5-O2NC6H2-3-(OCH3)-4-(OH)CHO

DETAILS

MP Biomedicals - 05217007

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N28000

Packaging
25 g in glass bottle