CAS 22236-10-8 4-(Difluoromethoxy)aniline (HCID 737363)

基本情報

CAS: 22236-10-8
標準SMILES: Nc1ccc(OC(F)F)cc1
InChIKey: NDEZTSHWEPQVBX-UHFFFAOYSA-N
分子式: C7H7F2NO
平均分子量: 159.13 g/mol
単同位体質量: 159.04957028

名称と識別子

優先名称: 4-(Difluoromethoxy)aniline
IUPAC: 4-(difluoromethoxy)aniline
現地名: 4-(ジフルオロメトキシ)アニリン
英語名: 4-(Difluoromethoxy)aniline
分子式: C7H7F2NO
分子量: 159.13

名称と別名

4-(Difluoromethoxy)aniline22236-10-8DTXSID30353233RefChem:515835DTXCID40304296625-478-34-difluoromethoxyaniline4-Difluoromethoxy-phenylamineMFCD00085005p-difluoromethoxyanilineBenzenamine, 4-(difluoromethoxy)-4-(difluoromethoxy)benzenamine

名称をさらに表示

4-(ジフルオロメトキシ)アニリン4-アミノ-α,α-ジフルオロアニソールα,α-ジフルオロ-p-アニシジンAKOS B014415BUTTPARK 45\03-44AKOS BBS-00000568TIMTEC-BB SBB003981ART-CHEM-BB B014415Fluoro-4-methoxyanilinePantoprazole Impurity 254-(Difluoromethoxy)aniine

alpha,alpha-Difluoro-p-anisidineEN300-024364-(difluoromethoxy)phenylamine4-Amino-alpha,alpha-difluoroanisole1-Bromo-4-(difluoromethyloxy)benzene4-difluoromethoxy anilinep-(Difluoromethoxy)aniline4-(difluoromethoxy) aniline

データベース識別子

CAS: 22236-10-8
PubChem CID: 737363
DTXSID: DTXSID30353233
UNII: QV34ZKC53V
EC Number: 625-478-3

物性

構造計算による物性

XLogP: 1.9
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: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 113

物理化学的性質

沸点: 231 °C · 231 °C (lit.)
比重(密度): 1.283 g/mL · 1.283 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.505(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: clear liquid
酸解離定数(Pka): 4.15 · 4.15±0.10(Predicted)
比重: 1.283 · 1.283
色: Light yellow to Amber to Dark green
BRN: 2804462 · 2804462
InChI: 1S/C7H7F2NO/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKey: NDEZTSHWEPQVBX-UHFFFAOYSA-N
SMILES: Nc1ccc(OC(F)F)cc1
CAS データベース: 22236 · 22236-10-8(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless to orange-brown liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (89.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 48 reports by companies from 8 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 (89.6%)

安全データ

wgk: 2
ridadr: UN 2811 6.1/PG 3
hs_code: 29222990
risk_code: 22-36/37/38-43
消防法: 危-4-3-III
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36/37
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin 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

化学と産業

応用分野

使用4-(Difluoromethoxy)aniline serves as a starting material for the synthesis of BMS-665053, where it undergoes one-step oxidative bis-ortho-chlorination to construct aniline D[1].