6-nitro-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 84577
• Molecular Formular: C8H5NO5
• Molecular Mass: 195.129
• Monoisotopic Mass: 195.01677227
• SMILES: [N+](=O)(c1cc2c(cc1C=O)OCO2)[O-]
• Canonical SMILES: O=Cc1cc2OCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
• InChIKey: NRZWECORTTWSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-nitropiperonal
• Synonyms: 5-Formyl-6-nitro-1,3-benzodioxole; 6-Nitro-1,3-benzodioxole-5-carboxaldehyde; 6-nitrobenzo[d][1,3]dioxole-5-carbaldehyde; 6-Nitropiperonal; 4,5-Methylenedioxy-2-nitrobenzaldehyde; 6-Nitro-1,3-benzodioxole-5-carboxaldehyde; 6-Nitropiperonal; 3,4-(Methylenedioxy)-6-nitrobenzaldehyde; 4,5-(Methylenedioxy)-2-nitrobenzaldehyde; 6-Nitrobenzo[1,3]dioxole-5-carboxaldehyde; NSC 40550; NSC 66217; o-Nitropiperonal; 2-Nitro-4,5-methylenedioxybenzaldehyde; 6-硝基胡椒醛

Database IDs

• CAS Number: 712-97-0
• EC Number: 211-926-1
• MDL Number: MFCD00005829
• Beilstein Number: 384010
• PubChem SID: 162071693; 24848340
• PubChem CID: 12840

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2489659
• LogD (pH = 7.4): 1.2489659
• Log P: 1.2489659
• Molar Refractivity: 44.7294 cm^3
• Polarizability: 16.747347 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Ethanol
• Apperance: Yellow Solid
• Melting Point: 93-94 °C(lit.); 93-97°C; 95-98°C

Safety Information

• Storage Warning: Air & Light Sensitive; Irritant
• RTECS: DF4912750
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H5NO5

DETAILS

Sigma Aldrich - 137650

Packaging
25 g in glass bottle

REFERENCES

• Kajihara, Y., et al.: Carb. Res., 331, 455 (2001)