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625-48-9 molecular structure
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2-nitroethan-1-ol

ChemBase ID: 150385
Molecular Formular: C2H5NO3
Molecular Mass: 91.066
Monoisotopic Mass: 91.02694303
SMILES and InChIs

SMILES:
C(CO)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)CCO
InChI:
InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
InChIKey:
KIPMDPDAFINLIV-UHFFFAOYSA-N

Cite this record

CBID:150385 http://www.chembase.cn/molecule-150385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitroethan-1-ol
IUPAC Traditional name
2-nitroethanol
Synonyms
2-Nitroethanol
2-NITROETHANOL
2-nitroethan-1-ol
2-硝基乙醇
CAS Number
625-48-9
EC Number
210-895-1
MDL Number
MFCD00007405
Beilstein Number
1633753
PubChem SID
162244546
24848789
24886434
PubChem CID
12252

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.452816  H Acceptors
H Donor LogD (pH = 5.5) -0.6617507 
LogD (pH = 7.4) -0.6980712  Log P -0.66126734 
Molar Refractivity 17.8757 cm3 Polarizability 7.157985 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-80 °C(lit.) expand Show data source
-80°C expand Show data source
-81 - -80°C expand Show data source
Boiling Point
194 °C/765 mmHg(lit.) expand Show data source
194°C 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
1.27 g/mL at 25 °C(lit.) expand Show data source
1.270 expand Show data source
Refractive Index
1.4451 expand Show data source
n20/D 1.445 expand Show data source
n20/D 1.445(lit.) expand Show data source
Hydrophobicity(logP)
-1.014 expand Show data source
RTECS
KL9370000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
tech. 80% expand Show data source
Grade
purum expand Show data source
Linear Formula
NO2CH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 146633 external link
Packaging
5, 25, 100 g in glass bottle
Sigma Aldrich - 72632 external link
Other Notes
Preparation of nitroethylene, a versatile reactive reagent, fairly stable in solution1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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