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7137-54-4 molecular structure
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1-nitro-2-propylbenzene

ChemBase ID: 151454
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
CCCc1ccccc1[N+](=O)[O-]
Canonical SMILES:
CCCc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C9H11NO2/c1-2-5-8-6-3-4-7-9(8)10(11)12/h3-4,6-7H,2,5H2,1H3
InChIKey:
UGAXDAGIKIVCQB-UHFFFAOYSA-N

Cite this record

CBID:151454 http://www.chembase.cn/molecule-151454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitro-2-propylbenzene
IUPAC Traditional name
1-nitro-2-propylbenzene
Synonyms
1-Nitro-2-propylbenzene
1-硝基-2-丙基苯
CAS Number
7137-54-4
MDL Number
MFCD00010864
PubChem SID
24858000
162245607
PubChem CID
138939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
298867 external link Add to cart Please log in.
Data Source Data ID
PubChem 138939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3157887  LogD (pH = 7.4) 3.3157887 
Log P 3.3157887  Molar Refractivity 47.6259 cm3
Polarizability 17.633608 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
133-136 °C/26 mmHg(lit.) expand Show data source
Flash Point
105 °C expand Show data source
221 °F expand Show data source
Density
1.082 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.527(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3CH2CH2C6H4NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 298867 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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