CAS 111795-99-4 6-Methoxy-3-nitropyridine-2-acetonitrile (HCID 639510)

基本情報

CAS: 111795-99-4
標準SMILES: COc1ccc([N+](=O)[O-])c(CC#N)n1
InChIKey: KOOPAOCWSWOMQI-UHFFFAOYSA-N
分子式: C8H7N3O3
平均分子量: 193.16 g/mol
単同位体質量: 193.04874109

名称と識別子

優先名称: 6-Methoxy-3-nitropyridine-2-acetonitrile
IUPAC: 2-(6-methoxy-3-nitro-2-pyridinyl)acetonitrile
現地名: 6-メトキシ-3-ニトロピリジン-2-アセトニトリル
英語名: 2-CYANOMETHYL-3-NITRO-6-METHOXY PYRIDINE
分子式: C8H7N3O3
分子量: 193.16

名称と別名

6-Methoxy-3-nitropyridine-2-acetonitrileRefChem:543646622-892-6111795-99-42-(6-methoxy-3-nitropyridin-2-yl)acetonitrileMFCD002770912-(6-methoxy-3-nitro-2-pyridyl)acetonitrile(6-methoxy-3-nitropyridin-2-yl)acetonitrile2-pyridineacetonitrile, 6-methoxy-3-nitro-2-Cyanomethyl-3-nitro-6-methoxy pyridine(6-Methoxy-3-nitro-pyridin-2-yl)-acetonitrileOprea1_864103

名称をさらに表示

6-メトキシ-3-ニトロピリジン-2-アセトニトリル6-Methoxy-3-nitro-2-pyridineacetonitrile2-(3-nitro-6-methoxypyrid-2-yl)acetonitrile2-CYANOMETHYL-3-NITRO-6-METHOXY PYRIDINE ISO 9001：2015 REACH

SCHEMBL3219042DTXSID20348653KOOPAOCWSWOMQI-UHFFFAOYSA-NAKOS015851924SB55479AS-45812SY239514DB-060127

データベース識別子

CAS: 111795-99-4
PubChem CID: 639510
DTXSID: DTXSID20348653
EC Number: 622-892-6
Nikkaji: J1.739.012K

物性

構造計算による物性

XLogP: 0.7
極性表面積: 91.7 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 254

物理化学的性質

融点: 117 · 117-122 °C
沸点: 345.6 · 345.6±37.0 °C(Predicted)
比重(密度): 1.334 · 1.334±0.06 g/cm3(Predicted)
酸解離定数(Pka): -2.71 · -2.71±0.22(Predicted)
外見: solid
InChI: 1S/C8H7N3O3/c1-14-8-3-2-7(11(12)13)6(10-8)4-5-9/h2-3H,4H2,1H3
InChIKey: KOOPAOCWSWOMQI-UHFFFAOYSA-N
SMILES: COc1ccc(c(CC#N)n1)[N+]([O-])=O

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)；Eye Dam. 1 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25-41
hazard_code: T
safety_code: 26-36/37/39-45
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects