Nitromethane

Properties, data and information sources.

Contents

Nitromethane is an organic chemical substance from the group of nitro compounds. In detail, it is a nitroalkane, a compound derived from methane by substituting one of the H atoms with a nitro group NO₂. Structurally, the free gaseous molecule has the following properties:

Bond lengths: C-N 148.9 pm, N-O 122.4 pm, C-H 108.8 pm.

Bond angles: ONO 125.3 °, NCH 107 °.

Names and Identifiers

Name
Nitromethane

Formula
CH₃NO₂

Molar mass
61.04 (g/mol)

CAS registry number
75-52-5

EC number EINECS
200-876-6

InChI Key
LYGJENNIWJXYER-UHFFFAOYSA-N

Other names, synonyms
Nitrocarbol; Nitro

INCI name
NITROMETHANE

Chemical formulas

Molecular formula and structural formula of Nitromethane:

CH₃NO₂

M_r = 61.04 g/mol
SMILES: C[N+](=O)[O-]

Data and Properties

Under standard conditions, pure nitromethane is a colorless, oily liquid with a faint, fruity odor.

solubility:
+ Soluble in water (105 g/L at 20 °C). Miscible with acetone, diethyl ether, alcohols.
partition coefficient logPOW = -0.33 at 25 °C.

melting point
-28.7 °C

boiling point
101.2 °C

flash point
35 °C

ignition temperature
418 °C

density
1.1390 g cm^-3 at 20 °C
1.1250 g cm^-3 at 30 °C

pK_a value
pK_1a = 10.21 at 25 °C

pK_2a = 17.2 in DMSO

vapor pressure
28 mmHg at 20 °C

viscosity
0.875 cP at 0 °C
0.630 cP at 25 °C
0.481 cP at 50 °C
0.383 at 75 °C
0.317 at 100 °C

surface tension
39.04 dyn/cm at 10 °C
36.53 dyn/cm at 25 °C
32.33 dyn/cm at 50 °C

refractive index
n_D = 1.3817 at 20 °C

standard enthalpy of formation
-112.6 kJ/mol at 25 °C [l]
-80.8 kJ/mol [g]

standard entropie
171.8 J/(mol K) at 25 °C [l]
282.9 J/(mol K) [g]

Gibbs free energy
-14.4 kJ/mol

enthalpy of vaporization
33.99 kJ/mol at 101.2 °C
38.27 kJ/mol at 25 °C

melting enthalpy
9.703 kJ/mol at -28.7 °C

enthalpy of combustion
-709.6 kJ/mol [l]

heat capacity
105.98 J/(mol K) at 25 °C

calorific value
11.3 MJ/kg

thermal conductivity
0.215 W/(m K) at 0 °C
0.204 W/(m K) at 25 °C
0.193 W/(m K) at 50 °C
0.171 W/(m K) at 100 °C

critical points
T_c = 315 °C
p_c = 63.1 bar
ρ_c = 5.77 mol/L

dipole moment
3.46(2) D

ionization energy
11.08(7) eV
994 kJ/mol

permittivity
ε = 37.27 at 20 °C
(dielectric constant)

magnetic susceptibility χ
-21.0 × 10^-6 cm³ mol^-1

Spectroscopic data:

SPLASH (mass spectra)
splash10-015c-9000000000-5d401a6fa80aa916b4e3

MoNA Mass Bank of North America (mass spectrum)
LYGJENNIWJXYER-UHFFFAOYSA-N

SpectraBase (NMR, IR, FTIR, Raman, UV-Vis, MS ... spectra)
ShTHqneqyR

NIST IR-Spektrum
Nitromethane

Calculated NMR spectrum (Predict Spectra via NMRDB)
¹H NMR Spektrum, ¹³C NMR Spektrum.

Percentage and isotopic composition:

Mass-related elemental composition and isotope proportions of the compound Nitromethane - CH₃NO₂ - calculated based on molecular mass.

Symbol
Element ENumber x
of atoms E_xData of the element
and isotopes *Percentages
of isotopesPercentage of
E_x in formula massC
Carbon1ΣA_r = 12.011 u
¹²C: 12 u [98,94 %]
¹³C: 13.00335 u [1,06 %]
¹⁴C: 14.00324 u [<< 1 %]
¹²C: 19.46868 %
¹³C: 0.20858 %
¹⁴C: trace
19.6773 %H
Hydrogen3 A_r = 1.008 u
ΣA_r = 3.024 u
³H: 3.01605 u [<< 1 %]
¹H: 1.00783 u [99,99 %]
²H: 2.0141 u [0,01 %]
³H: trace
¹H: 4.95363 %
²H: 0.0005 %
4.9541 %N
Nitrogen1ΣA_r = 14.007 u
¹⁴N: 14.00307 u [99,6205 %]
¹⁵N: 15.00011 u [0,3795 %]
¹⁴N: 22.86016 %
¹⁵N: 0.08708 %
22.9472 %O
Oxygen2 A_r = 15.999 u
ΣA_r = 31.998 u
¹⁶O: 15.99491 u [99,757 %]
¹⁷O: 16.99913 u [0,03835 %]
¹⁸O: 17.99916 u [0,205 %]
¹⁶O: 52.29398 %
¹⁷O: 0.0201 %
¹⁸O: 0.10746 %
52.4214 %

*) The third column lists the atomic masses or isotope masses of the elements involved and - in square brackets - the natural isotope composition.

More calculated data

The molar mass is M = 61.04 grams per mole.

The amount of substance in one kilogram of the substance is n = 16.383 mol.

The amount of substance in one gram of the substance is n = 0.016 mol.

Monoisotopic mass: 61.016378338851 Da - related to ¹²C¹H₃¹⁴N¹⁶O₂.

Use

Nitromethane is a polar liquid that is often used as a solvent in a variety of industrial applications such as extractions, as a reaction medium and as a cleaning solvent. In addition, the chemical is an intermediate in many industrial syntheses and a fuel additive in various motor sports.

A special fully deuterated isomer is Nitromethane-d3.

Use in Cosmetics

INCI Name: NITROMETHANE

Ingredient of cosmetic products with the function of a corrosion-inhibiting component. The following restriction applies in the European Union (EU): The maximum concentration in the ready-to-use preparation must not exceed 0.3%.

Source: CosIng (Cosmetic Ingredient Database) number: 35508.

Hazard warnings according to GHS

(General information without guarantee of accuracy and completeness! The information does not replace the chemical safety data sheet or a risk assessment, but rather provides a general overview of the risk posed by the hazardous substance.

Signal word: Warning

GHS hazard statements (H phrases):

H226
Flammable liquid and vapour

H302
Harmful if swallowed

H332
Harmful if inhaled

H351
Suspected of causing cancer

H361d
Suspected of damaging the unborn child

Nitromethane forms flammable vapour-air mixtures with an explosion range between 7.1 and 63 vol.% (temperature class T2; explosion class IIA).

LD50 (rat, oral): 940 mg/kg.

Labeling in the EU: See ECHA Substance Infocard 100.000.797.

WHO IARC group 2B: Possibly carcinogenic to humans! See there under monograph 77, (2000).

For toxicology and occupational safety when handling Nitromethane as well as measures to be taken in case of danger, see: Hazardous Substances Information System GESTIS, ZVG-Nr. 038500.

International Chemical Safety Card ICSC (SDS, MSDS): See ICSC: 0522.

Note: The labeling requirement according to the CLP Regulation (EU) does not apply, among other things, to certain substances and mixtures for end users that are in the form of finished products, such as pharmaceuticals, veterinary drugs, cosmetics, certain medical products and medical devices, food or feed, as well as certain Food additives or flavorings. Special legal regulations may need to be adhered to here.

External Sources

PubChem:ID 6375ChemSpider:ID 6135Kegg database DBGET:ID C19275UNII of the FDA (USA):Unique Ingredient Identifier RU5WG8C3F4EPA CompTox Chemicals Dashboard:DTXSID2020977NCI Thesaurus:C44412 (active ingredient description)Other CAS RN:104306-48-1 (also used, outdated or deleted registration numbers)

Manufacturers and Sources of Supply

The table below lists producers and suppliers of Nitromethane as a commercial chemical for laboratories, research, industry and production with the corresponding contact details.

Literature Sources

[0] - Specialist and research articles in scientific journals via PubMed: Nitromethane.

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Last update: 2024-09-28

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