4-nitro-N-propylbenzamide

• ChemBase ID: 148004
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: CCCNC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O3/c1-2-7-11-10(13)8-3-5-9(6-4-8)12(14)15/h3-6H,2,7H2,1H3,(H,11,13)
• InChIKey: MDRVSZJDSUDYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-propylbenzamide
• IUPAC Traditional name: 4-nitro-N-propylbenzamide
• Synonyms: 4-Nitro-N-propylbenzamide; 4-Nitro-N-n-propylbenzamide; 4-硝基-N-丙基苯甲酰胺

Database IDs

• CAS Number: 2585-24-2
• MDL Number: MFCD00024716
• PubChem SID: 24864572; 162242184
• PubChem CID: 314664

CALCULATED PROPERTIES

• Acid pKa: 13.874118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8668766
• LogD (pH = 7.4): 1.8668766
• Log P: 1.8668767
• Molar Refractivity: 56.6304 cm^3
• Polarizability: 20.58995 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C (dec.)(lit.); 100-103°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: O2NC6H4CONHCH2CH2CH3

DETAILS

Sigma Aldrich - 394130

Packaging
25 g in glass bottle