2-Nitroethanol - CAS 625-48-9

Name: 2-Nitroethanol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-nitroethanol
Description:	2-Nitroethanol (CAS# 625-48-9) is a useful research chemical.
Molecular Weight:	91.07
Molecular Formula:	C2H5NO3
Canonical SMILES:	C(CO)[N+](=O)[O-]
InChI:	InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
InChI Key:	KIPMDPDAFINLIV-UHFFFAOYSA-N
Boiling Point:	194 °C
Melting Point:	-80 °C (lit.)
Flash Point:	greater than 235 °F
Purity:	Techincal grade
Density:	1.27 g/cm³
Solubility:	less than 1 mg/mL at 70 °F
Appearance:	Mobile dark brown-red liquid with a pungent odor.
Storage:	Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
MDL:	MFCD00007405
LogP:	-0.22140

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22129139	20120111	Combination effects of nitrocompounds, pyromellitic diimide, and 2-bromoethanesulfonate on in vitro ruminal methane production and fermentation of a grain-rich feed	Journal of agricultural and food chemistry
22052789	20111201	Determination of ethylene glycol dinitrate in dynamites using HPLC: application to the plastic explosive Goma-2 ECO	Journal of separation science
21550191	20110910	Study of losses of volatile compounds from dynamites. Investigation of cross-contamination between dynamites stored in polyethylene bags	Forensic science international
20085236	20100215	Simultaneous Raman spectroscopy-laser-induced breakdown spectroscopy for instant standoff analysis of explosives using a mobile integrated sensor platform	Analytical chemistry
19797229	20100201	Aliphatic beta-nitroalcohols for therapeutic corneoscleral cross-linking: chemical mechanisms and higher order nitroalcohols	Investigative ophthalmology & visual science

Complexity:	47.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	91.026943022
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	91.026943022
Rotatable Bond Count:	1
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4