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37682-29-4 molecular structure
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1-nitro-2-(octyloxy)benzene

ChemBase ID: 103427
Molecular Formular: C14H21NO3
Molecular Mass: 251.32144
Monoisotopic Mass: 251.15214354
SMILES and InChIs

SMILES:
CCCCCCCCOc1ccccc1[N+](=O)[O-]
Canonical SMILES:
CCCCCCCCOc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3
InChIKey:
CXVOIIMJZFREMM-UHFFFAOYSA-N

Cite this record

CBID:103427 http://www.chembase.cn/molecule-103427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitro-2-(octyloxy)benzene
IUPAC Traditional name
1-(2-nitrophenoxy)octane
Synonyms
1-nitro-2-octoxy-benzenr
2-(Octyloxy)nitrobenzenr
Octyl o-nitrophenyl ether
1-Nitro-2-(octyloxy)benzene
1-(2-Nitrophenoxy)octane
2-Nitrophenyl octyl ether
2-Nitrophenyl n-octyl ether
2-(n-Octyloxy)nitrobenzene
1-Nitro-2-(n-octyloxy)benzene
NPOE
2-Nitrophenyl octyl ether
1-Nitro-2-octyloxybenzene
o-NITROPHENYL OCTYL ETHER
1-硝基-2-辛氧基苯
2-硝基苯辛醚
2-(正辛氧基)硝基苯
CAS Number
37682-29-4
EC Number
253-623-7
MDL Number
MFCD00014693
Beilstein Number
2529905
PubChem SID
162091344
24862482
24886598
PubChem CID
169952
Chemspider ID
148623
Wikipedia Title
1-(2-Nitrophenoxy)octane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8577323  LogD (pH = 7.4) 4.8577323 
Log P 4.8577323  Molar Refractivity 71.1193 cm3
Polarizability 27.5951 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
163-165°C/2mm expand Show data source
197-198 °C 11 mm Hg expand Show data source
197-198 °C/11 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.04 expand Show data source
1.04 g/mL expand Show data source
1.04 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5110 expand Show data source
n20/D 1.508(lit.) expand Show data source
n20/D 1.511 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Selectophore™ expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H4O(CH2)7CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151765 external link
Pale yellow oil, odorless Can be used as a substitute for nitrobenzene in electrode membranes. Excellent reagent for ion selective electrodes.
Sigma Aldrich - 365130 external link
Features and Benefits
May be used as a plasticizer for cellulose triacetate membranes providing impermeability to metal cations, but allowing anion exchange.1
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 73732 external link
Features and Benefits
May be used as a plasticizer for cellulose triacetate membranes providing impermeability to metal cations, but allowing anion exchange.1
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tamura, H., et al., Bull. Chem. Soc. Jpn., 59: 547 (1980).
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PATENTS

PATENTS

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INTERNET

INTERNET

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