(1-メチル-1H-ピロール-2-イル)アセトニトリル

1H-Pyrrole-2-acetonitrile, 1-methyl-

HCID 90501CAS 24437-41-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1cccc1CC#N
InChIKey: ROSYAUHHRKAPHX-UHFFFAOYSA-N
分子式: C7H8N2
平均分子量: 120.15 g/mol
単同位体質量: 120.06874826

名称と識別子

優先名称: 1H-Pyrrole-2-acetonitrile, 1-methyl-
IUPAC: 2-(1-methylpyrrol-2-yl)acetonitrile
現地名: (1-メチル-1H-ピロール-2-イル)アセトニトリル
英語名: N-Methylpyrrole-2-acetonitrile
分子式: C7H8N2
分子量: 120.15

名称と別名

24437-41-01H-Pyrrole-2-acetonitrile, 1-methyl-1-Methyl-2-pyrroleacetonitrilePyrrole-2-acetonitrile, 1-methyl-N-Methylpyrrol-2-ylacetonitrileEINECS 246-248-5DTXSID2066989RefChem:439205DTXCID0037077246-248-52-(1-methyl-1H-pyrrol-2-yl)acetonitrileN-Methylpyrrole-2-acetonitrile

名称をさらに表示

1-メチル-1H-ピロール-2-アセトニトリル(1-メチル-1H-ピロール-2-イル)アセトニトリル1-メチル-2-ピロルアセトニトリル1メチルピロ-ル2アセトニトリルＮメチル２ピロルアセトニトリルN-METHY-2-CYANOMETHYLPYRROLE1-methyl-1h-pyrrole-2-acetonitril(1-Methyl-2-pyrrolyl)acetonitrileN-METHYLPYRROLE-ALPHA-ACETONITRILE1-Methyl-2-pyrroleacetonitrile,95%2-(1-methyl-2-pyrrolyl)acetonitrile

2-(1-methylpyrrol-2-yl)acetonitrile1-Methylpyrrole-2-acetonitrile(1-Methyl-1H-pyrrol-2-yl)acetonitrileMFCD000030911-Methyl-1H-pyrrole-2-acetonitrile1H-Pyrrole-2-acetonitrile,1-methyl-8NKM27KEV3SCHEMBL549027

データベース識別子

CAS: 24437-41-0
PubChem CID: 90501
DTXSID: DTXSID2066989
UNII: 8NKM27KEV3
EC Number: 246-248-5
Nikkaji: J208.749I

物性

構造計算による物性

XLogP: 0.4
極性表面積: 28.7 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 133

物理化学的性質

融点: 28 · 28-29 °C
沸点: 90 · 90-92 °C(Press: 1 Torr)
比重(密度): 0.97 · 0.97±0.1 g/cm3(Predicted)
酸解離定数(Pka): -4.5 · -4.50±0.70(Predicted)
外見: solid
InChI: 1S/C7H8N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4H2,1H3
InChIKey: ROSYAUHHRKAPHX-UHFFFAOYSA-N
SMILES: CN1C=CC=C1CC#N
CAS データベース: 24437 · 24437-41-0(CAS DataBase Reference)
EPAの化学物質情報: 1 H-Pyrrole-2-acetonitrile, · 1H-Pyrrole-2-acetonitrile, 1-methyl- (24437-41-0)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, 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 40 reports by companies from 3 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. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

安全データ

wgk: WGK 3
tsca: TSCA listed
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects