3,5-dinitrobenzonitrile

• ChemBase ID: 79445
• Molecular Formular: C7H3N3O4
• Molecular Mass: 193.11642
• Monoisotopic Mass: 193.01235559
• SMILES: [N+](=O)(c1cc(cc(c1)[N+](=O)[O-])C#N)[O-]
• Canonical SMILES: N#Cc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H
• InChIKey: SSDNULNTQAUNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitrobenzonitrile
• IUPAC Traditional name: benzonitrile, 3,5-dinitro-
• Synonyms: 3,5-dinitrobenzonitrile; 3,5-Dinitrobenzonitrile; 3,5-二硝基苯甲腈

Database IDs

• CAS Number: 4110-35-4
• EC Number: 223-889-9
• MDL Number: MFCD00007228
• PubChem SID: 24893578; 162044208
• PubChem CID: 20062

CALCULATED PROPERTIES

• Acid pKa: 18.58777
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7093104
• LogD (pH = 7.4): 1.7093104
• Log P: 1.7093104
• Molar Refractivity: 44.4206 cm^3
• Polarizability: 16.10469 Å^3
• Polar Surface Area: 110.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C(lit.); 126-130°C; 127-130°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• RTECS: DI4365000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 20/21/22-36/37/38; R:36/37/38
• Safety Statements: 26-28-36/37; 26-36; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H332-H315-H319-H373; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (O2N)2C6H3CN

DETAILS

MP Biomedicals - 05214712

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D195006

Packaging
5, 25 g in glass bottle