2-フルオロ-5-メトキシベンゾニトリル

2-Fluoro-5-methoxybenzonitrile

HCID 2774546

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 127667-01-0
標準SMILES: COc1ccc(F)c(C#N)c1
InChIKey: VBZLRHYLNXWZIU-UHFFFAOYSA-N
分子式: C8H6FNO
平均分子量: 151.14 g/mol
単同位体質量: 151.04334203

名称と識別子

優先名称: 2-Fluoro-5-methoxybenzonitrile
IUPAC: 2-fluoro-5-methoxybenzonitrile
現地名: 2-フルオロ-5-メトキシベンゾニトリル
英語名: 2-Fluoro-5-methoxybenzonitrile
分子式: C8H6FNO
分子量: 151.14

名称と別名

2-Fluoro-5-methoxybenzonitrile127667-01-0DTXSID30379094RefChem:87102DTXCID30330120603-210-6Benzonitrile, 2-fluoro-5-methoxy-MFCD001429213-Cyano-4-fluoroanisole2-Fluoro-5-methoxy-benzonitrileSCHEMBL10171452-Fluoro-5-methoxy benzonitrile

名称をさらに表示

2-フルオロ-5-メトキシベンゾニトリル3-シアノ-4-フルオロアニソール2‐フルオロ‐5‐メトキシベンゾニトリルBUTTPARK 80\01-216-Fluoro-m-anisonitrileFluoromethoxybenzonitrile2-fluoro-methoxybenzonitrile2-Fluoro-5-methyloxybenzonitrile2-Fluoro-5-methoxybenzonitrile98%

CL8165AKOS005258058CS-W001229BP-131712-Fluoro-5-methoxybenzonitrile, AldrichCPRFluoromethoxybenzonitrile22-fluoro-5-methoxybenzenecarbonitrileAM61296

データベース識別子

CAS: 127667-01-0
PubChem CID: 2774546
DTXSID: DTXSID30379094
EC Number: 603-210-6
Nikkaji: J331.595I

物性

構造計算による物性

XLogP: 1.7
極性表面積: 33 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: 11
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 77 · 77-80°C
沸点: 232.7 · 232.7±25.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Almost white
InChI: 1S/C8H6FNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
InChIKey: VBZLRHYLNXWZIU-UHFFFAOYSA-N
SMILES: Fc1c(cc(cc1)OC)C#N
CAS データベース: 127667 · 127667-01-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (11.1%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 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 (33.3%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38-36/38
hazard_code: T
hazard_note: Toxic
safety_code: 26-36/37/39-45-36/37
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralSkin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects