4-nitro(2,3,5,6-2H4)benzaldehyde

• ChemBase ID: 136297
• Molecular Formular: C7H5NO3
• Molecular Mass: 151.1195
• Monoisotopic Mass: 151.02694303
• SMILES: c1cc(ccc1C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
• InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro(2,3,5,6-^2H₄)benzaldehyde
• IUPAC Traditional name: 4-nitro(2,3,5,6-^2H₄)benzaldehyde
• Synonyms: 4-Nitrobenzaldehyde-2,3,5,6-d4; p-Formylnitrobenzene-d4; 4-Formylnitrobenzene-d4; NSC 6103-d4; 4-Nitrobenzaldehyde-d4; 对硝基苯甲醛-2,3,5,6-d4

Database IDs

• CAS Number: 1020718-72-2
• MDL Number: MFCD04039637
• PubChem SID: 162230567
• PubChem CID: 45040026

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6257323
• LogD (pH = 7.4): 1.6257323
• Log P: 1.6257323
• Molar Refractivity: 39.9667 cm^3
• Polarizability: 14.166486 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Needles
• Melting Point: 103-106 °C(lit.); 41-42°C
• Mass Shift: M+4

Safety Information

• Storage Warning: Easily Oxidized
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 155.06 by atom % calculation
• Linear Formula: O2NC6D4CHO

DETAILS

Sigma Aldrich - 721263

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.