Methylnitroacetat

Methyl 2-nitroacetate

HCID 17206

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Grundinformationen

CAS: 1026231-36-6
Standard-SMILES: COC(=O)C[N+](=O)[O-]
InChIKey: ALBSWLMUHHZLLR-UHFFFAOYSA-N
Summenformel: C3H5NO4
Durchschnittliche Molmasse: 119,08 g/mol
Monoisotopische Masse: 119,02185764

Überblick

RN & N1 from CA Col 90 Form Index

Namen und Bezeichner

Bevorzugter Name: Methyl 2-nitroacetate
IUPAC: methyl 2-nitroacetate
Lokaler Name: Methylnitroacetat
Englischer Name: Methyl nitroacetate
Summenformel: C3H5NO4
Molmasse: 119.08

Namen und Synonyme

Methyl nitroacetateMethyl 2-nitroacetate2483-57-0Nitroacetic acid methyl esterACETIC ACID, NITRO-, METHYL ESTERDTXSID10179539RefChem:166074DTXCID20102030219-622-0MFCD00075480Acetic acid, 2-nitro-, methyl esterEINECS 219-622-0

Weitere Namen anzeigen

Methyl nitrozcetateMethylNitroacetate>Methylnitroacetate,98%METHYL ALFA NITROACETATEnitro-aceticacimethylester

NSC 16153BRN 17586704-02-00-00537 (Beilstein Handbook Reference)NSC-16153methyl nitro acetateMethyl2-nitroacetateMethyl a-nitroacetateMethyl alpha-nitroacetate

Datenbank-Bezeichner

CAS: 1026231-36-6、2483-57-0
PubChem CID: 17206
DTXSID: DTXSID10179539
UNII: 9W8QWD5RU2
EC Number: 219-622-0
Nikkaji: J129.146G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 104

Physikochemische Eigenschaften

Siedepunkt: 195 · 195-198 °C (lit.)
Dichte: 1.294 g/mL · 1.294 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.425(lit.)
Flammpunkt: 221 °F · 221 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Miscible with ethanol, ether and most organic solvents.
Aggregatzustand: clear liquid
pka: 5.73 · 5.73±0.29(Predicted)
Farbe: Colorless to Light yellow
BRN: 1758670 · 1758670
InChI: InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3
InChIKey: ALBSWLMUHHZLLR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C[N+]([O-])=O
CAS Datenbank: 2483 · 2483-57-0(CAS DataBase Reference)
NIST chemische Informationen: Acetic acid, nitro-, methyl ester(2483-57-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 8
wgk: 2
hs_code: 29161995
RTECS-Nr.: AJ1093000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl nitroacetate is used in the synthesis of aromatic and heteroaromatic linear (E)-alfa-nitro-arylpentenoates. It is also used to prepare phenyliodonium ylide. Further, it is utilized in the highly enantioselective and diastereoselective copper(I)-catalyzed cyclopropanation of alkenes. In addition to this, it is employed in the production of methyl (Z)-2-nitro-3-(4-nitrophenyl)-2-propenoate through reaction with 4-nitrobenzylideneaniline.