CAS 450-91-9 4-Fluoro-2-methoxyaniline (HCID 13532228)

基本情報

CAS: 450-91-9
標準SMILES: COc1cc(F)ccc1N
InChIKey: BNRRMRUVYDETQC-UHFFFAOYSA-N
分子式: C7H8FNO
平均分子量: 141.14 g/mol
単同位体質量: 141.05899204

名称と識別子

優先名称: 4-Fluoro-2-methoxyaniline
IUPAC: 4-fluoro-2-methoxyaniline
現地名: 4-フルオロ-2-メトキシアニリン
英語名: 4-Fluoro-2-methoxyaniline
分子式: C7H8FNO
分子量: 141.14

名称と別名

4-Fluoro-2-methoxyaniline450-91-9DTXSID70543136RefChem:292775DTXCID30493921814-457-62-Methoxy-4-fluoroaniline4-fluoro-2-methoxy-anilineMFCD000775364-Fluoro-o-anisidineBenzenamine, 4-fluoro-2-methoxy-4-FLUORO-2-METHOXYBENZENAMINE

名称をさらに表示

4-フルオロ-2-メトキシアニリン4-フルオロ-o-アニシジン4-Fluro-2-methoxyaniline4-fluoro-2-o-methoxyaniline4-Fluoro-2-methoxyaniline 97%

2-AMINO-5-FLUOROANISOLEo-Anisidine, 4-fluoro-2-Methoxy-4-fluoroaniline;DF76EF6P5Y4-fluoro-2-methoxyphenylamineSCHEMBL4559824-fluoro-2-(methyloxy)aniline4-Fluoro-2-methoxy-phenylamine

データベース識別子

CAS: 450-91-9
PubChem CID: 13532228
DTXSID: DTXSID70543136
UNII: DF76EF6P5Y
EC Number: 814-457-6

物性

構造計算による物性

XLogP: 1.3
極性表面積: 35.3 Å²
水素結合供与体数: 1
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: 110

物理化学的性質

沸点: 215 ℃ · 215℃ (756 Torr)
比重(密度): 1.176 · 1.176±0.06 g/cm3 (20 ºC 760 Torr)
屈折率: 1.54 to · 1.5400 to 1.5440
闪点: 79.5 · 79.5±21.8℃
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: 個体
酸解離定数(Pka): 4.6 · 4.60±0.10(Predicted)
色: Colorless to Brown
InChI: InChI=1S/C7H8FNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
InChIKey: BNRRMRUVYDETQC-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(F)C=C1OC

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (66.7%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (66.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, 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 3 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. 3 (66.7%)；Acute Tox. 3 (66.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 3 (66.7%)；STOT SE 3 (66.7%)