4-(Chlorodifluoromethoxy)aniline

HCID 572793

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基本情報

CAS: 39065-95-7
標準SMILES: Nc1ccc(OC(F)(F)Cl)cc1
InChIKey: QDTUQGSYECRXDO-UHFFFAOYSA-N
分子式: C7H6ClF2NO
平均分子量: 193.58 g/mol
単同位体質量: 193.01059793

名称と識別子

優先名称: 4-(Chlorodifluoromethoxy)aniline
IUPAC: 4-[chloro(difluoro)methoxy]aniline
英語名: 4-(Chloro-difluoro-methoxy)-phenylamine
分子式: C7H6ClF2NO
分子量: 193.58

名称と別名

4-(chlorodifluoromethoxy)aniline39065-95-7DTXSID70341396RefChem:288670DTXCID90292477639-301-24-[Chloro(difluoro)methoxy]aniline4-(Chloro-difluoro-methoxy)-phenylamine4-chlorodifluoromethoxyanilineMFCD01820809Benzenamine, 4-(chlorodifluoromethoxy)-4-(CHLORODIFLUOROMETHOXY)BENZENAMINE

名称をさらに表示

EOS-60713TIMTEC-BB SBB000319Pinacolborane Impurity 434-(Chlorodifluoromethoxy)aniline95%4-(Chlorodifluoromethoxy)aniline98%4-(Chlorodifluoromethoxy)aniline 98%

4-(chlorodifluoromethoxy)phenylamine4-(chlorodifl4-(Difluorochloromethoxy)aniline; 4-(chlorodifluoromethoxy)benzenamine; 4-(Chloro-difluoro-methoxy)-phenylamineLPA6APF5BKSCHEMBL88125614-(Difluorochloromethoxy)aniline4-(chloro-difluoro-methoxy)aniline4-[Chlorodi(fluoro)methoxy]aniline

データベース識別子

CAS: 39065-95-7
PubChem CID: 572793
DTXSID: DTXSID70341396
UNII: LPA6APF5BK
EC Number: 639-301-2

物性

構造計算による物性

XLogP: 2.7
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: 12
形式電荷: 0
複雑度: 148

物理化学的性質

沸点: 231.9 · 231.9±40.0 °C(Predicted)
比重(密度): 1.402 · 1.402±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: Chloroform (Slightly), DMSO (Sparingly)
酸解離定数(Pka): 4.04 · 4.04±0.10(Predicted)
外見: liquid
色: Pale yellow
InChI: InChI=1S/C7H6ClF2NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKey: QDTUQGSYECRXDO-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(OC(Cl)(F)F)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 2 reports by companies from 2 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. 4 (50%)

安全データ

wgk: WGK 3
hs_code: 2921420090
risk_code: 20/21/22-36/37/38-43-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-36/37
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Chlorodifluoromethoxyaniline has been used as a reactant for the preparation of arylphthalazines as a potent and orally bioavailable inhibitor of VEGFR-2.