3-(3-トリフルオロメチルフェニル)プロピオン酸

3-(3-Trifluoromethylphenyl)propanoic acid

HCID 2777683

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 585-50-2
標準SMILES: O=C(O)CCc1cccc(C(F)(F)F)c1
InChIKey: YLTJJMIWCCJIHI-UHFFFAOYSA-N
分子式: C10H9F3O2
平均分子量: 218.17 g/mol
単同位体質量: 218.05546419

名称と識別子

優先名称: 3-(3-Trifluoromethylphenyl)propanoic acid
IUPAC: 3-[3-(trifluoromethyl)phenyl]propanoic acid
現地名: 3-(3-トリフルオロメチルフェニル)プロピオン酸
英語名: 3-(3-Trifluoromethylphenyl)propionic acid
分子式: C10H9F3O2
分子量: 218.17

名称と別名

3-(3-TRIFLUOROMETHYLPHENYL)PROPANOIC ACIDRefChem:492218585-50-23-(3-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID3-(3-(trifluoromethyl)phenyl)propanoic acid3-[3-(trifluoromethyl)phenyl]propanoic AcidMFCD00090487Cinacalcet (m5)m-(Trifluoromethyl)hydrocinnamic acidBENZENEPROPANOIC ACID, 3-(TRIFLUOROMETHYL)-3-TRIFLUOROMETHYLBENZENEPROPANOIC ACID3-[3-(Trifluoromethyl)phenyl]propionic acid

名称をさらに表示

3-(3-トリフルオロメチルフェニル)プロピオン酸3-(トリフルオロメチル)ヒドロけい皮酸Cinacalcet-26RARECHEM AL BO 1070Cinacalcet Impurity 393-Benzotrifluoridepropanoic acid3-(3-Trifluoromethylphenyl)propionic3-(3-Carboxyprop-1-yl)benzotrifluoride

3-(TRIFLUOROMETHYL)HYDROCINNAMIC ACIDSCHEMBL3653364U44XHH79H3-(TRIFLUOROMETHYL)PHENYLPROPIONIC ACIDAB032693-(3-trifluoromethyl-phenyl) -propionic acidUNII-4U44XHH79HCinacalcet Impurity 116

データベース識別子

CAS: 585-50-2
PubChem CID: 2777683
DTXSID: DTXSID00380617
UNII: 4U44XHH79H
EC Number: 639-439-3
Nikkaji: J1.645.233E

物性

構造計算による物性

XLogP: 2.7
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: 5
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 35 °C · 35°C(lit.)
沸点: 149 °C/11mmHg · 149°C/11mmHg(lit.)
比重(密度): 1.307 · 1.307±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 4.56 · 4.56±0.10(Predicted)
外見: 油
色: 無色
InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKey: YLTJJMIWCCJIHI-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCC(=O)O
CAS データベース: 585 · 585-50-2(CAS DataBase Reference)

化学的性質

化学的特性3-(3-Trifluoromethylphenyl)propionic acid has the appearance of a white or colourless to yellowish powder to a lumpy to clear liquid with a melting point of 35 °C and a boiling point of 149 °C/11 mmHg; store at room temperature.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 48 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. 4 (81.2%)

安全データ

hs_code: 2916399090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39

化学と産業

応用分野

使用3-(3-Trifluoromethylphenyl)propionic Acid can be used as catalysts.

使用3-(3-Trifluoromethylphenyl)propionic acid is used in the synthesis of Cinacalcet and also participates in the boron-catalyzed N-alkylation of amines of carboxylic acids.