2-Methyl-2-nitropropan-1-ol

2-Methyl-2-nitro-1-propanol

HCID 6442

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Grundinformationen

CAS: 76-39-1
Standard-SMILES: CC(C)(CO)[N+](=O)[O-]
InChIKey: MVGJRISPEUZYAQ-UHFFFAOYSA-N
Summenformel: C4H9NO3
Durchschnittliche Molmasse: 119,12 g/mol
Monoisotopische Masse: 119,05824315

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-2-nitro-1-propanol
IUPAC: 2-methyl-2-nitropropan-1-ol
Lokaler Name: 2-Methyl-2-nitropropan-1-ol
Englischer Name: 2-Methyl-2-nitropropan-1-ol
Summenformel: C4H9NO3
Molmasse: 119.12

Namen und Synonyme

2-METHYL-2-NITRO-1-PROPANOL76-39-12-Methyl-2-nitropropan-1-ol1-Propanol, 2-methyl-2-nitro-2-Methyl-2-nitropropanol2-Nitro-2-methylpropanol2-Nitro-2-methyl-1-propanolDTXSID8026436HSDB 5213EINECS 200-957-6RGG97AOX42NSC 17676

Weitere Namen anzeigen

2-methyl-2-nitro-1-propano2-NITROISOBUTANOLMethylnitropropanolmethyl-2nitro-2propanol

AI3-02258NSC-17676DTXCID7064362-METHYL-2-NITROPROPAN-1-OL [HSDB]2Methyl2nitropropanol2Nitro2methylpropanol2Methyl2nitro1propanol2Methyl2nitropropan1ol

Datenbank-Bezeichner

CAS: 76-39-1
PubChem CID: 6442
DTXSID: DTXSID8026436
ChEMBL: CHEMBL3187854
UNII: RGG97AOX42
EC Number: 200-957-6
Nikkaji: J2.820G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 93,9

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitros, Aliphatic

SpringerMaterials PropertiesFusion temperature

Vapor Pressure0.09 [mmHg]

Physical Description · 2 Einträge

Liquid

Colorless solid; [CHEMINFO]

Physikochemische Eigenschaften

Schmelzpunkt: 86 · 86-89 °C(lit.)
Siedepunkt: 94 · 94-95 °C10 mm Hg(lit.)
Dichte: 1.0765 · 1.0765 (estimate)
Brechungsindex: 1.4413 · 1.4413 (estimate)
pka: 13.79 · 13.79±0.10(Predicted)
InChI: InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3
InChIKey: MVGJRISPEUZYAQ-UHFFFAOYSA-N
SMILES: C(O)C(C)([N+]([O-])=O)C
NIST chemische Informationen: 1 · 1-Propanol, 2-methyl-2-nitro-(76-39-1)
EPA chemische Informationen: 1 · 1-Propanol, 2-methyl-2-nitro- (76-39-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 57 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1-Propanol, 2-methyl-2-nitro-

1-Propanol, 2-methyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Propanol, 2-methyl-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 19-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20133

Hazards SummaryA severe eye irritant (rabbits); Causes ataxia, respiratory depression, and hematuria after oral lethal doses in rats; [RTECS] A strong eye irritant, based on animal studies; [eChemPortal: HPVIS] May cause irritation; [MSDSonline]

Hazard Classes and CategoriesAcute Tox. 4 (100%)