基本情報
- CAS
446-17-3- 標準SMILES
O=C(O)c1cc(F)c(F)cc1F- InChIKey
AKAMNXFLKYKFOJ-UHFFFAOYSA-N- 分子式
- C7H3F3O2
- 平均分子量
- 176.09 g/mol
- 単同位体質量
- 176.008514
名称と識別子
- 優先名称
- 2,4,5-Trifluorobenzoic acid
- IUPAC
- 2,4,5-trifluorobenzoic acid
- 現地名
- 2,4,5-トリフルオロ安息香酸
- 英語名
- 2,4,5-Trifluorobenzoic acid
- 分子式
- C7H3F3O2
- 分子量
- 176.09
名称と別名
2,4,5-Trifluorobenzoic acid446-17-3Benzoic acid, 2,4,5-trifluoro-DTXSID20334571AKAMNXFLKYKFOJ-UHFFFAOYSA-RefChem:82026DTXCID30285661610-198-6AKAMNXFLKYKFOJ-UHFFFAOYSA-NInChI=1/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)MFCD000133062,4,5-trifluoro-benzoic acid
名称をさらに表示
2,4,5-トリフルオロ安息香酸2，4，5トリフルオロ安息香酸2,4,5-トリフルオロ安息香酸, 99%2,4,5-Trilfuorobenzoic acid2,4,5-TrifLRARECHEM AL BO 02582,4,5-Trifluorobenzo5-Trifluorobenzoic acid2,4,5-tifluorobenzoicacid2,4,5-Trifluorbenzoic Acid2,4,5-Trifluorobenzoic acid 99%
2,4,5-TrifluorobenzoicacidAC-4008AS-9410AC-184212,4,5-trifluoro benzoic acid2,4,5-trifluoro beA7082SCHEMBL363928
データベース識別子
- CAS
446-17-3- PubChem CID
- 521170
- DTXSID
DTXSID20334571- EC Number
- 610-198-6
- Nikkaji
- J921.391K
物性
構造計算による物性
- XLogP
- 1.7
- 極性表面積
- 37.3 Ų
- 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
- 1
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 185
物理化学的性質
- 融点
- 94 · 94-96 °C (lit.)
- 沸点
- 241.9 · 241.9±35.0 °C(Predicted)
- 比重(密度)
- 1.4362 · 1.4362 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム（微量）、DMSO（微量）
- 外見
- 個体
- 酸解離定数(Pka)
- 2.87 · 2.87±0.10(Predicted)
- 色
- オフホワイト
- BRN
- 3257609 · 3257609
- InChI
- InChI=1S/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
- InChIKey
- AKAMNXFLKYKFOJ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(F)=C(F)C=C1F
- CAS データベース
- 446 · 446-17-3(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · Benzoic acid, 2,4,5-trifluoro- (446-17-3)
化学的性質
化学的特性white to light yellow crystal powder
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing InformationBenzoic acid, 2,4,5-trifluoro-: ACTIVE
応用分野
用途有機合成原料。
使用2,4,5-Trifluorobenzoic Acid is a useful synthetic intermediate. It can be used to synthesize quinolone antibacterial agnts.
一般的な説明2,4,5-Trifluorobenzoic acid is an important quinolone antibacterial intermediate. It is used in the synthesis of Temafloxacin and liquid crystals, among others.
調製方法
製造方法Synthesis of 2,4,5-trifluorobenzoic acid: Tetrachloroisophthalonitrile was used as the starting material, which was fluoridated, selectively reduced, and partially defluoridated to obtain 2,4,5-trifluoroisophthalonitrile. This compound was hydrolyzed to form 2,4,5-trifluoroisophthalic acid. Then, selective decarboxylation of 2,4,5-trifluorobenzoic acid was carried out to prepare 2,4,5-trifluorobenzoic acid.
上流・下流製品情報
上流原料
下流製品
関連反応
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化合物ノート
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