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

• ChemBase ID: 78337
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: [N+](=O)(c1cc2c(cc1)OCO2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
• InChIKey: SNWQAKNKGGOVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-nitro-2H-1,3-benzodioxole
• Synonyms: 3,4-METHYLENEDIOXYNITROBENZENE; 1,2-(Methylenedioxy)-4-nitrobenzene; 5-Nitro-1,3-benzodioxole; 4-Nitro-1,2-(methylenedioxy)benzene; 1,2-Methylenedioxy-4-nitrobenzene; 5-Nitrobenzo[d][1,3]dioxole; 1,2-Methylenedioxy-4-nitrobenzene; 3,4-Methylenedioxynitrobenzene 98%; 1,2-亚甲基双氧-4-硝基苯; 1,2-亚甲二氧基-4-硝基苯

Database IDs

• CAS Number: 2620-44-2
• EC Number: 220-055-6
• MDL Number: MFCD00005824
• Beilstein Number: 169063
• PubChem SID: 162043106; 24849934
• PubChem CID: 75798

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5364635
• LogD (pH = 7.4): 1.5364635
• Log P: 1.5364635
• Molar Refractivity: 38.1454 cm^3
• Polarizability: 14.781621 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-149°C; 146-148 °C(lit.); 146-148°C
• Flash Point: 142°C(287°F); 143 °C; 289.4 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36; 9-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C7H5NO4

DETAILS

MP Biomedicals - 05222112

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 161500

Packaging
5 g in glass bottle