(2,2-Dimethyl-5-nitro-1,3-dioxan-5-yl)methanol

HCID 300859

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Grundinformationen

CAS: 4728-14-7
Standard-SMILES: CC1(C)OCC(CO)([N+](=O)[O-])CO1
InChIKey: QELOUXQKMTYFPK-UHFFFAOYSA-N
Summenformel: C7H13NO5
Durchschnittliche Molmasse: 191,18 g/mol
Monoisotopische Masse: 191,07937252

Namen und Bezeichner

Bevorzugter Name: (2,2-Dimethyl-5-nitro-1,3-dioxan-5-yl)methanol
IUPAC: (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methanol
Englischer Name: (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methanol
Summenformel: C7H13NO5
Molmasse: 191.18

Namen und Synonyme

(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methanol4728-14-7DTXSID10306429RefChem:68509DTXCID40257556873-707-2InChI=1/C7H13NO5/c1-6(2)12-4-7(3-9,5-13-6)8(10)11/h9H,3-5H2,1-2H2,2-DIMETHYL-5-NITRO-1,3-DIOXANE-5-METHANOL2,2-Dimethyl-5-hydroxymethyl-5-nitro-1,3-dioxaneMFCD00085981NSC176332SCHEMBL4275720

Weitere Namen anzeigen

1,3-Dioxane-5-methanol, 2,2-dimethyl-5-nitro-

QELOUXQKMTYFPK-UHFFFAOYSA-NAKOS000277847NSC-176332CS-0217474EN300-748945F19627F6409472,2-(O,O-isopropylidenedioxymethyl)-2-nitroethanol

Datenbank-Bezeichner

CAS: 4728-14-7
PubChem CID: 300859
DTXSID: DTXSID10306429
EC Number: 873-707-2
Nikkaji: J2.001.996D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,6
Polarare Oberfläche (TPSA): 84,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 199

Physikochemische Eigenschaften

Schmelzpunkt: 130 °C · 130 °C
Siedepunkt: 303.1 · 303.1±37.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
pka: 14.58 · 14.58±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.