2-フルオロ-6-(トリフルオロメチル)安息香酸

2-Fluoro-6-(trifluoromethyl)benzoic acid

HCID 688123

ノート反応

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基本情報

CAS: 32890-94-1
標準SMILES: O=C(O)c1c(F)cccc1C(F)(F)F
InChIKey: LNARMXLVVGHCRP-UHFFFAOYSA-N
分子式: C8H4F4O2
平均分子量: 208.11 g/mol
単同位体質量: 208.01474201

名称と識別子

優先名称: 2-Fluoro-6-(trifluoromethyl)benzoic acid
IUPAC: 2-fluoro-6-(trifluoromethyl)benzoic acid
現地名: 2-フルオロ-6-(トリフルオロメチル)安息香酸
英語名: 2-FLUORO-6-(TRIFLUOROMETHYL)BENZOIC ACID
分子式: C8H4F4O2
分子量: 208.11

名称と別名

2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1DTXSID40350793RefChem:87114DTXCID80301860626-017-9LNARMXLVVGHCRP-UHFFFAOYSA-NMFCD00040981Benzoic acid, 2-fluoro-6-(trifluoromethyl)-6-fluoro-2-trifluoromethylbenzoic acidSCHEMBL503596alpha,alpha,alpha,6-Tetrafluoro-o-toluic Acid

名称をさらに表示

2-フルオロ-6-(トリフルオロメチル)安息香酸α,α,α,6-テトラフルオロ-o-トルイル酸BUTTPARK 29\06-66RARECHEM AL BO 06266-Tetrafluoro-O-Toluic Acid8-Quinolinol cadmium complexà,à,à,6-tetrafluoro-o-toluic acid2-Fluoro-6-(Trifluoromethyl)Benzoic Ac2-Fluoro-6-(trifluoromethyl)benzoicacid98%

2-fluoro-6-trifluoromethylbenzoic acidAC-3990PS-80482-fluoro-6-trifluoromethyl-benzoic acidSY049349EN300-976696-fluoro-2-(trifluoromethyl)benzoic acidOTF-BOA-6F

データベース識別子

CAS: 32890-94-1
PubChem CID: 688123
DTXSID: DTXSID40350793
EC Number: 626-017-9
Nikkaji: J267.272C

物性

構造計算による物性

XLogP: 2.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 226

物理化学的性質

融点: 85 · 85-87 °C (lit.)
沸点: 232 ℃ · 232℃
比重(密度): 1.489 · 1.489
闪点: 94 ℃ · 94℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: 結晶塊
酸解離定数(Pka): 2.3 · 2.30±0.36(Predicted)
色: 白色～淡黄色
BRN: 2112882 · 2112882
InChI: InChI=1S/C8H4F4O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
InChIKey: LNARMXLVVGHCRP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C(F)(F)F)C=CC=C1F
CAS データベース: 32890 · 32890-94-1(CAS DataBase Reference)

化学的性質

化学的特性White to pale yellowish crystalline chunks

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 47 reports by companies from 7 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.