3,5-dinitrobenzamide

• ChemBase ID: 108165
• Molecular Formular: C7H5N3O5
• Molecular Mass: 211.1317
• Monoisotopic Mass: 211.02292028
• SMILES: NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11)
• InChIKey: UUKWKUSGGZNXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitrobenzamide
• IUPAC Traditional name: 3,5-dinitrobenzamide
• Synonyms: 3,5-DINITROBENZAMIDE; Nitromide; 3,5-Dinitrobenzamide; Nitromide; 硝米特; 3,5-二硝基苯甲酰胺; 硝米特

Database IDs

• CAS Number: 121-81-3
• EC Number: 204-499-8
• MDL Number: MFCD00007985
• Beilstein Number: 7096825
• Merck Index: 146612
• PubChem SID: 162089132; 24893576; 24870252
• PubChem CID: 4511

CALCULATED PROPERTIES

• Acid pKa: 11.895285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7038545
• LogD (pH = 7.4): 0.7038669
• Log P: 0.7038545
• Molar Refractivity: 47.7774 cm^3
• Polarizability: 17.201082 Å^3
• Polar Surface Area: 129.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C; 183-185 °C(lit.)

Safety Information

• RTECS: CV4752300
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22-36/37/38
• Safety Statements: 26-36; 36; S:25-26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Grade: VETRANAL™, analytical standard
• Linear Formula: (O2N)2C6H3CONH2

DETAILS

MP Biomedicals - 05206302

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D193801

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 46518

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC