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108-03-2 molecular structure
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1-nitropropane

ChemBase ID: 123377
Molecular Formular: C3H7NO2
Molecular Mass: 89.09318
Monoisotopic Mass: 89.04767847
SMILES and InChIs

SMILES:
[N+](=O)([O-])CCC
Canonical SMILES:
[O-][N+](=O)CCC
InChI:
InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
InChIKey:
JSZOAYXJRCEYSX-UHFFFAOYSA-N

Cite this record

CBID:123377 http://www.chembase.cn/molecule-123377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitropropane
IUPAC Traditional name
1-nitropropane
Synonyms
1-Nitropropane
1-nitropropane
1-硝基丙烷
CAS Number
108-03-2
EC Number
203-544-9
MDL Number
MFCD00007407
Beilstein Number
506236
Merck Index
146627
PubChem SID
162217730
24886609
24897565
PubChem CID
7903

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.706027  H Acceptors
H Donor LogD (pH = 5.5) 0.908138 
LogD (pH = 7.4) 0.9060261  Log P 0.908165 
Molar Refractivity 20.856 cm3 Polarizability 8.233633 Å3
Polar Surface Area 43.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-108°C expand Show data source
Boiling Point
131-132 °C(lit.) expand Show data source
131-132°C expand Show data source
Flash Point
34°C(93°F) expand Show data source
35 °C expand Show data source
95 °F expand Show data source
Auto Ignition Point
788 °F expand Show data source
Density
0.998 expand Show data source
0.998 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4020 expand Show data source
n20/D 1.401 expand Show data source
n20/D 1.401(lit.) expand Show data source
Vapor Pressure
7.5 mmHg ( 20 °C) expand Show data source
Vapor Density
3.1 (vs air) expand Show data source
RTECS
TZ5075000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2608 expand Show data source
UN2608 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
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-20/21/22 expand Show data source
Safety Statements
2-9 expand Show data source
9 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H312-H332 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A expand Show data source
P280 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
RID/ADR
UN 2608 3/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥98.5% expand Show data source
≥99.7% (GC) expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3CH2CH2NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N22851 external link
Packaging
100, 500 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For an example of condensation with an aldehyde (Henry reaction), promoted by KF in IPA, see: Org. Synth. Coll., 9, 242 (1998). Other conditions recommended for the Henry reaction include the use of the basic ion-exchange resin Amberlyst? A-21, A17956: Liebigs Ann. Chem., 1994, 1235; J. Org. Chem., 59, 5466 (1994); Tetrahedron, 52, 1677 (1996), and aqueous NaOH in the presence of a surfactant-type catalyst (hexadecyltrimethylammmonium chloride): J. Org. Chem., 62, 425 (1997). Improved yields in condensations with cycloalkanones were obtained by the use of high pressure: Angew. Chem. Int. Ed., 23, 617 (1984).
  • • Primary nitro-compounds are converted to nitrile oxides by reaction with POCl3 in pyridine: J. Org. Chem., 42, 3956 (1977). For example of 1,3-dipolar addition reaction of the nitrile oxide to give an isoxazole, see Ethyl (E)-3-(1-pyrrolidinyl)crotonate, L00461.
  • • For discussion of conditions for formation and chemistry of the ɑɑ- and ɑ?- dilithio derivatives, see: Encyclopedia of Reagents for Organic Synthesis, L. A. Paquette, Ed., Wiley, Chichester (1995), vol. 3, p. 1946.
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PATENTS

PATENTS

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INTERNET

INTERNET

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