CAS 69409-98-9 2-Fluoro-4-(trifluoromethyl)aniline (HCID 2737674)

基本情報

CAS: 69409-98-9
標準SMILES: Nc1ccc(C(F)(F)F)cc1F
InChIKey: ARHDUOQIXLGANT-UHFFFAOYSA-N
分子式: C7H5F4N
平均分子量: 179.11 g/mol
単同位体質量: 179.03581204

名称と識別子

優先名称: 2-Fluoro-4-(trifluoromethyl)aniline
IUPAC: 2-fluoro-4-(trifluoromethyl)aniline
現地名: 4-アミノ-3-フルオロベンゾトリフルオリド
英語名: 2-Fluoro-4-(trifluoromethyl)aniline
分子式: C7H5F4N
分子量: 179.11

名称と別名

2-fluoro-4-(trifluoromethyl)aniline69409-98-9DTXSID20372211RefChem:472341DTXCID80323244679-055-34-Amino-3-fluorobenzotrifluoride2-fluoro-4-trifluoromethylanilineMFCD016316293-FLUORO-4-AMINOBENZOTRIFLUORIDEBenzenamine, 2-fluoro-4-(trifluoromethyl)-SCHEMBL379155

名称をさらに表示

4-アミノ-3-フルオロベンゾトリフルオリド2-Fluoro-4-(trifluor4-aMino-3-flurorbenzotrifluorideAminofluorobenzotrifluoride 43---2-fluoro-4-（trifluoromethyl）anline2-Fluoro-4-trifluoromethyl-phenylamine2-Fluoro-4-(trifluoromethyl)aniline, alpha,alpha,alpha,2-Tetrafluoro-p-toluidine

2-(Benzoyloxymethyl)benzoicacida,a,a,SCHEMBL7140205SCHEMBL28363679a,a,a,2-Tetrafluoro-p-toluidineFluoro-4-(trifluoromethyl)aniline2-fluoro-4-trifluoromethyl anilineSBB028383

データベース識別子

CAS: 69409-98-9
PubChem CID: 2737674
DTXSID: DTXSID20372211
EC Number: 679-055-3

物性

構造計算による物性

XLogP: 2.2
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 156

物理化学的性質

沸点: 55 °C · 55 °C(Press: 0.3 Torr)
比重(密度): 1.383 · 1.383±0.06 g/cm3(Predicted)
屈折率: 1.465 · 1.4650
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 1.37 · 1.37±0.10(Predicted)
外見: liquid
色: Clear, faint yellow
InChI: 1S/C7H5F4N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
InChIKey: ARHDUOQIXLGANT-UHFFFAOYSA-N
SMILES: Nc1ccc(cc1F)C(F)(F)F
CAS データベース: 69409 · 69409-98-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H227 (14.3%): Combustible liquid [Warning Flammable liquids]

P210, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 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 CategoriesFlam. Liq. 4 (14.3%)

安全データ

wgk: WGK 3
ridadr: 2810
hs_code: 2921420090
risk_code: 20/21/22-36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids