6-メトキシニコチノニトリル

2-Methoxy-5-pyridinecarbonitrile

HCID 2736776CAS 15871-85-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(C#N)cn1
InChIKey: DFPYAQAFVHRSAG-UHFFFAOYSA-N
分子式: C7H6N2O
平均分子量: 134.14 g/mol
単同位体質量: 134.04801281

名称と識別子

優先名称: 2-Methoxy-5-pyridinecarbonitrile
IUPAC: 6-methoxypyridine-3-carbonitrile
現地名: 6-メトキシニコチノニトリル
英語名: 2-METHOXYPYRIDINE-5-CARBONITRILE
分子式: C7H6N2O
分子量: 134.14

名称と別名

2-Methoxy-5-pyridinecarbonitrileRefChem:474472625-759-015871-85-96-methoxynicotinonitrile2-METHOXYPYRIDINE-5-CARBONITRILE6-methoxypyridine-3-carbonitrile6-Methoxy-3-pyridinecarbonitrile3-PYRIDINECARBONITRILE, 6-METHOXY-5-cyano-2-methoxypyridineMFCD000849816-Methoxy-nicotinonitrile

名称をさらに表示

6-メトキシニコチノニトリル6‐メトキシニコチノニトリル6-メトキシ-3-ピリジンカルボニトリル2-MetBUTTPARK 43\57-716-Methoxynicotinonitrile 97%

2-methoxy-5-cyanopyridine6-metoxynicotinonitrile6-methoxy-nicotin-nitrile6-methoxy-3-cyanopyridineSCHEMBL524681orb3030118SCHEMBL1145878SCHEMBL9479253

データベース識別子

CAS: 15871-85-9
PubChem CID: 2736776
DTXSID: DTXSID50371595
EC Number: 625-759-0
Nikkaji: J2.165.644E

物性

構造計算による物性

XLogP: 1.4
極性表面積: 45.9 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 93 · 93-97 °C (lit.)
沸点: 243 · 243.0±20.0 °C(Predicted)
比重(密度): 1.16 · 1.16±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: solid
酸解離定数(Pka): -0.05 · -0.05±0.10(Predicted)
色: White
InChI: 1S/C7H6N2O/c1-10-7-3-2-6(4-8)5-9-7/h2-3,5H,1H3
InChIKey: DFPYAQAFVHRSAG-UHFFFAOYSA-N
SMILES: COc1ccc(cn1)C#N
CAS データベース: 15871 · 15871-85-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 2933399990
risk_code: 20/21/22-43-41-37/38
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36/37
hazard_class: IRRITANT
毒劇物取締法: III
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects