7-ヒドロキシ-4-(トリフルオロメチル)クマリン

7-Hydroxy-4-trifluoromethylcoumarin

HCID 5375667

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 575-03-1
標準SMILES: O=c1cc(C(F)(F)F)c2ccc(O)cc2o1
InChIKey: CCKWMCUOHJAVOL-UHFFFAOYSA-N
分子式: C10H5F3O3
平均分子量: 230.14 g/mol
単同位体質量: 230.01907868

概要

structure given in first source

名称と識別子

優先名称: 7-Hydroxy-4-trifluoromethylcoumarin
IUPAC: 7-hydroxy-4-(trifluoromethyl)chromen-2-one
現地名: 7-ヒドロキシ-4-(トリフルオロメチル)クマリン
英語名: 7-HYDROXY-4-(TRIFLUOROMETHYL)COUMARIN
分子式: C10H5F3O3
分子量: 230.14

名称と別名

575-03-17-Hydroxy-4-trifluoromethylcoumarin7-hydroxy-4-(trifluoromethyl)chromen-2-one7,4-HfcDTXSID80206109RefChem:546573DTXCID301286007-Hydroxy-4-(trifluoromethyl)coumarin7-Hydroxy-4-(trifluoromethyl)-2H-chromen-2-oneMFCD000375784-(Trifluoromethyl)umbelliferoneC10H5F3O3

名称をさらに表示

7-ヒドロキシ-4-(トリフルオロメチル)クマリン4-(トリフルオロメチル)ウンベリフェロンTFMUBUTTPARK 20\02-70TFMU, Coumarin 174TIMTEC-BB SBB006559Acenocoumarol Impurity 51TRIFLUOROMETHYLUMBELLIFERONE4-(TRIFLUOROMETHYL)UMBELLIFERONBETA-TRIFLUOROMETHYLUMBELLIFERONE

7-Hydroxy-4-(trifluoromethyl)-2H-1-benzopyran-2-oneSCHEMBL3075082H-1-Benzopyran-2-one, 7-hydroxy-4-(trifluoromethyl)-CHEMBL1046794-trifluoromethyl-7-hydroxycoumarinBBL010638AKOS001044552NSC-138174

データベース識別子

CAS: 575-03-1
PubChem CID: 5375667
DTXSID: DTXSID80206109
ChEMBL: CHEMBL104679
EC Number: 624-706-9
Nikkaji: J655.930A

物性

構造計算による物性

XLogP: 2.4
極性表面積: 46.5 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: 0
重原子数: 16
形式電荷: 0
複雑度: 335

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 178 · 178-180 °C (lit.)
沸点: 311.4 · 311.4±42.0 °C(Predicted)
比重(密度): 1.4435 · 1.4435 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMF：可溶
外見: powder to crystal
酸解離定数(Pka): 7.23 · 7.23±0.20(Predicted)
色: White to Light yellow to Light orange
BRN: 210932 · 210932
InChI: InChI=1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H
InChIKey: CCKWMCUOHJAVOL-UHFFFAOYSA-N
SMILES: C1(=O)OC2=CC(O)=CC=C2C(C(F)(F)F)=C1
CAS データベース: 575 · 575-03-1(CAS DataBase Reference)

化学的性質

化学的特性Off-white to light yellow or pink powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (91.9%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 74 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

Hazard Classes and CategoriesAcute Tox. 2 (91.9%)

安全データ

F: 8-10
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29322090
risk_code: 36/37/38-25
hazard_code: Xi,T
safety_code: 26-36-45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

7-Hydroxy-4-trifluoromethylcourmarin is a known human metabolite of 7-Ethoxy-4-trifluoromethylcoumarin, 7-methoxy-4-trifluoromethylcoumarin, 7-benzyloxy-4-trifluoromethylcoumarin, zinc02949712, and 4-(trifluoromethyl)-7-[2,5-bis(trifluoromethyl)benzyloxy]coumarin.

応用分野 · 2 件

使用7-Hydroxy-4-(trifluoromethyl)coumarin is an halogenated metabolite of Coumarin (C755380), an naturally occurring organic compound that exists in many plants. Coumarin is the precursor molecule in the synthesis of various synthetic anti-coagulant such as warfarin (W498500)/.

一般的な説明7-Hydroxy-4-(trifluoromethyl)coumarin is a class of 7-hydroxycoumarin that is majorly used as laser dyes. It has a characterized emission spectra and may be used in excited state proton transfer (ESPT).