1-(benzyloxy)-2-nitrobenzene

• ChemBase ID: 61426
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(c(cccc1)[N+](=O)[O-])OCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: ZYWSXGRMDPBISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-nitrobenzene
• IUPAC Traditional name: 1-(benzyloxy)-2-nitrobenzene
• Synonyms: Benzyl 2-nitrophenyl ether; 1-Benzyloxy-2-nitrobenzene; 1-Benzyloxy-2-nitro-benzene; 1-Nitro-2-(phenylmethoxy)benzene; Benzyl o-Nitrophenyl Ether; 2-Benzyloxy-1-nitrobenzene; 2-Benzyloxynitrobenzene; Benzyl 2-Nitrophenyl Ether; o-Nitrophenyl Benzyl Ether; 苄基 2-硝基苯醚

Database IDs

• CAS Number: 4560-41-2
• MDL Number: MFCD00143680
• Beilstein Number: 1287342
• PubChem SID: 24848254; 162027167
• PubChem CID: 736266

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.480032
• LogD (pH = 7.4): 3.480032
• Log P: 3.480032
• Molar Refractivity: 64.4585 cm^3
• Polarizability: 24.294142 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Red Oil
• Density: 1.225 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.598

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (GC); 95%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C13H11NO3

DETAILS

Sigma Aldrich - 13610

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

Toronto Research Chemicals - N503050

A benzyl phenyl ethers as new HIV-1 inhibitors in vitro.

REFERENCES

• Wang, Q., et al.: Antiviral. Res., 64, 189 (2004)
• Xu, H., et al.: Chem. Pharm. Bull., 56, 720 (2004)