CAS 79-24-3|nitroethane anion|nitroethane|Nitroethane|Nitroethane|硝基乙烷|nitroetan|nitroethane|Nitroethan|nitroethane|Nitroethane|nitroethane|1-nitroethane

InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3

MCSAJNNLRCFZED-UHFFFAOYSA-N

LogD (pH = 7.4)

0.38

LogD (pH = 5.5)

0.39

Log P

0.39

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.24

Polar Surface Area

43.14

Polarizability

6.61

Molar Refractivity

16.33

LOG S

-0.34

IUPAC Traditional name

nitroethane anion nitroetan nitroethane

NitroethaneNitroethane硝基乙烷nitroethaneNitroethanNitroethanenitroethane1-nitroethane

PubMed Citation Links

BRENDA Ligand Database

MetaboLights Database

Click here to submit data

130206

Other Notes
major impurity is 2-nitropropane
Packaging
1, 3 kg in glass bottle

227870

Packaging
10, 50 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

CHEBI:16268

A nitroalkane that is ethane substituted by a nitro group.

• Aldehydes are converted to nitriles in one step in the presence of NaOAc/AcOH (NH₄OAc gives the "expected" alkylidene derivative): Synthesis, 510 (1985):

• For a review of the use of nitro-compounds as alkyl anion synthons, including methods for removing the nitro-group from the resulting carbon skeletons, see: Synthesis, 833 (1988).

• For further reactions of aliphatic nitro-compounds, see Nitromethane, A11806.

Names and Identifiers

IUPAC Traditional name

nitroethane anion nitroetan nitroethane

IUPAC name

nitroethane

Synonyms

NitroethaneNitroethane硝基乙烷nitroethaneNitroethanNitroethanenitroethane1-nitroethane

Registration numbers

KEGG ID

C01837

CHEBI ID

16268CHEBI:25554CHEBI:14659CHEBI:7589CHEBI:16268CHEBI:116697

Wikipedia Title

CAS Number

PubChem CID

Chemspider ID

CHEMBL

EC Number

Beilstein Number

PubChem SID

24853659248479501622229248143457

MDL Number

MFCD00007404

Merck Index

146597

BRENDA Database

1.13.12.164.1.2.471.7.3.1

Patent number

WO2005070931EP1669349EP1935884US2006058347WO2005063757US2007054960US2007219141US2006122226WO2007110225US2007213365WO2005010028

UniProt Database

Q8X1D8Q01284

Gmelin ID

68639

BKMS React Database

44110137596442010935373

SureChEMBL Database

SCHEMBL35035

PubMed Citation Links

2496360618491914

CompTox Database

DTXSID8020969

Rhea Database

RHEA:50772

BRENDA Ligand Database

44205373137596109344110

ACToR Database

SABIO-RK Database

Reaxys Registry

Protein Data Bank

MetaCyc Database

NMRShiftDB Database

MetaboLights Database

PDBeChem Database

Molecule Details

130206

Other Notes
major impurity is 2-nitropropane
Packaging
1, 3 kg in glass bottle

227870

Packaging
10, 50 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

ChEBI

CHEBI:16268

A nitroalkane that is ethane substituted by a nitro group.

References

PubChem Literature

From Data Sources

• Aldehydes are converted to nitriles in one step in the presence of NaOAc/AcOH (NH₄OAc gives the "expected" alkylidene derivative): Synthesis, 510 (1985):

• For a review of the use of nitro-compounds as alkyl anion synthons, including methods for removing the nitro-group from the resulting carbon skeletons, see: Synthesis, 833 (1988).

• For further reactions of aliphatic nitro-compounds, see Nitromethane, A11806.

Bioactivity

PubChem BioAssay

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

European Hazard Symbols

German water hazard class

GHS Precautionary statements

Personal Protective Equipment

Molecule

ID:128617