CAS 4728-14-7 (2,2-Dimethyl-5-nitro-1,3-dioxan-5-yl)methanol (HCID 300859)

基本情報

CAS: 4728-14-7
標準SMILES: CC1(C)OCC(CO)([N+](=O)[O-])CO1
InChIKey: QELOUXQKMTYFPK-UHFFFAOYSA-N
分子式: C7H13NO5
平均分子量: 191.18 g/mol
単同位体質量: 191.07937252

名称と識別子

優先名称: (2,2-Dimethyl-5-nitro-1,3-dioxan-5-yl)methanol
IUPAC: (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methanol
英語名: (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methanol
分子式: C7H13NO5
分子量: 191.18

名称と別名

(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

名称をさらに表示

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

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

データベース識別子

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

物性

構造計算による物性

XLogP: -0.6
極性表面積: 84.5 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 199

物理化学的性質

融点: 130 °C · 130 °C
沸点: 303.1 · 303.1±37.0 °C(Predicted)
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
酸解離定数(Pka): 14.58 · 14.58±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

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.