3,5-dinitro-N-propylbenzamide hydrochloride

• ChemBase ID: 131388
• Molecular Formular: C10H12ClN3O5
• Molecular Mass: 289.67238
• Monoisotopic Mass: 289.04654818
• SMILES: CCCNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].Cl
• Canonical SMILES: CCCNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].Cl
• InChI: InChI=1S/C10H11N3O5.ClH/c1-2-3-11-10(14)7-4-8(12(15)16)6-9(5-7)13(17)18;/h4-6H,2-3H2,1H3,(H,11,14);1H
• InChIKey: HVOKZJCNBLTMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitro-N-propylbenzamide hydrochloride
• IUPAC Traditional name: 3,5-dinitro-N-propylbenzamide hydrochloride
• Synonyms: DNBPA; 3,5-Dinitrobenzyl-N-(propyl)amine hydrochloride; 3,5-二硝基苄基-N-(丙基)胺 盐酸盐

Database IDs

• CAS Number: 127312-05-4
• MDL Number: MFCD00274419
• PubChem SID: 162225666
• PubChem CID: 71308436

CALCULATED PROPERTIES

• Acid pKa: 12.836589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8068607
• LogD (pH = 7.4): 1.8068595
• Log P: 1.8068609
• Molar Refractivity: 63.9551 cm^3
• Polarizability: 22.611843 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%