1-nitro-4-propylbenzene

• ChemBase ID: 302060
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CCCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3
• InChIKey: SXQBFCVVZIYXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-propylbenzene
• IUPAC Traditional name: 4-propylnitrobenzene
• Synonyms: 4-n-Propylnitrobenzene; 1-Nitro-4-n-propylbenzene; 1-硝基-4-正-丙基苯

Database IDs

• CAS Number: 10342-59-3
• EC Number: 233-743-6
• MDL Number: MFCD00051839
• Beilstein Number: 2043939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3157887
• LogD (pH = 7.4): 3.3157887
• Log P: 3.3157887
• Molar Refractivity: 46.6217 cm^3
• Polarizability: 17.631731 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14°C
• Boiling Point: 96-100°C/2mm
• Refractive Index: 1.5370

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%