1-nitro-2-(pentyloxy)benzene

• ChemBase ID: 158131
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: CCCCCOc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCCCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H15NO3/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-5,7-8H,2-3,6,9H2,1H3
• InChIKey: YRVCISCRAMHCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-(pentyloxy)benzene
• IUPAC Traditional name: 1-nitro-2-(pentyloxy)benzene
• Synonyms: 1-Nitro-2-pentyloxybenzene; 2-Nitrophenyl pentyl ether; 1-硝基-2-戊氧基苯; 2-硝基苯基戊基醚

Database IDs

• CAS Number: 39645-91-5
• MDL Number: MFCD00142954
• Beilstein Number: 2105866
• PubChem SID: 162252267; 24886601
• PubChem CID: 231833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5240264
• LogD (pH = 7.4): 3.5240264
• Log P: 3.5240264
• Molar Refractivity: 58.3205 cm^3
• Polarizability: 22.08029 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 177-178 °C/15 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.098 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.522

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0%; ≥99.0% (GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C11H15NO3

DETAILS

Sigma Aldrich - 73741

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Plasticizer used in polymer membrane neutral carrier-based ion-selective electrodes1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH