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61535-21-5 molecular structure
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1-(benzyloxy)-3-methyl-2-nitrobenzene

ChemBase ID: 148185
Molecular Formular: C14H13NO3
Molecular Mass: 243.25792
Monoisotopic Mass: 243.08954328
SMILES and InChIs

SMILES:
Cc1cccc(c1[N+](=O)[O-])OCc1ccccc1
Canonical SMILES:
[O-][N+](=O)c1c(cccc1C)OCc1ccccc1
InChI:
InChI=1S/C14H13NO3/c1-11-6-5-9-13(14(11)15(16)17)18-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKey:
ZUMJNYJMXBJJIC-UHFFFAOYSA-N

Cite this record

CBID:148185 http://www.chembase.cn/molecule-148185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-3-methyl-2-nitrobenzene
IUPAC Traditional name
1-(benzyloxy)-3-methyl-2-nitrobenzene
Synonyms
1-Benzyloxy-3-methyl-2-nitrobenzene
1-Benzyloxy-3-Methyl-2-nitrobenzene
1-苄氧基-3-甲基-2-硝基苯
CAS Number
61535-21-5
MDL Number
MFCD00272556
PubChem SID
162242362
24873508
PubChem CID
3344187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3344187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9934533  LogD (pH = 7.4) 3.9934533 
Log P 3.9934533  Molar Refractivity 68.4955 cm3
Polarizability 26.059557 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
150 °C/1.5 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.738 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5765(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5CH2OC6H3(CH3)NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 510521 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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