3,5-Bis(trifluoromethyl)benzoic acid (HCID 12889)

名称と識別子

優先名称: 3,5-Bis(trifluoromethyl)benzoic acid
IUPAC: 3,5-bis(trifluoromethyl)benzoic acid
現地名: 3,5-ビス(トリフルオロメチル)安息香酸
英語名: 3,5-Bis(trifluoromethyl)benzoic acid
分子式: C9H4F6O2
分子量: 258.12

名称と別名

3,5-Bis(trifluoromethyl)benzoic acid725-89-3BENZOIC ACID, 3,5-BIS(TRIFLUOROMETHYL)-3,5-di(Trifluoromethyl)benzoic acidEINECS 211-970-1Bis(3,5-trifluoromethyl)benzoic acidNSC 88282BRN 2058600NN52L84T3ANSC-882823,5-bis(trifluoromethyl) benzoic acidUNII-NN52L84T3A

名称をさらに表示

3,5-ビス(トリフルオロメチル)安息香酸3,5-ジ(トリフルオロメチル)安息香酸3，5ビス（トリフルオロメチル）安息香酸3,5‐ビス(トリフルオロメチル)安息香酸定量NMR用標準物質(1H,19F) (3,5‐ビス(トリフルオロメチル)安息香酸) CRM4601‐B3,5-ビス(トリフロロメチル)安息香酸定量NMR用標準物質(1H,19F) (3,5-ビス(トリフルオロメチル)安息香酸)CRM4601-cMBT-BOARARECHEM AL BO 0001TIMTEC-BB SBB0009633,5-Di-(Trifluoromethyl)Benzoi3,5-Bis(trifluoromethyl)benzoic3,5-bis(trifluoromethyl)-benzoicaci3, 5-Bis (trifluoromrthyl) benzoic acid

HVFQJWGYVXKLTE-UHFFFAOYSA-TORCETRAPIB METABOLITE M1DTXSID202228083,5-Di-(trifluoromethyl) benzoic acidRefChem:91384DTXCID10145299211-970-1HVFQJWGYVXKLTE-UHFFFAOYSA-N

データベース識別子

CAS: 725-89-3
PubChem CID: 12889
DTXSID: DTXSID20222808
ChEMBL: CHEMBL3728871
UNII: NN52L84T3A
EC Number: 211-970-1
Nikkaji: J73.879D

物性

構造計算による物性

XLogP: 3.8
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: 8
回転可能結合数: 1
重原子数: 17
形式電荷: 0
複雑度: 273

物理化学的性質

融点: 142 · 142-143 °C(lit.)
沸点: 223.9 · 223.9±40.0 °C(Predicted)
比重(密度): 1 · 1,42 g/cm3
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO、メタノール
外見: 個体
酸解離定数(Pka): 3.34 · 3.34±0.10(Predicted)
色: ホワイトからオフホワイト
水溶解度: 水にわずかに溶ける。
BRN: 2058600 · 2058600
InChI: InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
InChIKey: HVFQJWGYVXKLTE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS データベース: 725 · 725-89-3(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

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 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzoic acid, 3,5-bis(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: DG4448020
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用3,5-Bis(trifluoromethyl)benzoic acid is a useful synthetic intermediate, and is a derivative of Benzoic acid (B203900). 3,5-Bis(trifluoromethyl)benzoic acid has also been identified as a major metabolite of a series of 3,5-bis(trifluoromethyl)benzyl ethers in vitro, and is hypothesized to result via oxidation of the benzylic position.

一般的な説明3,5-Bis(trifluoromethyl)benzoic acid is a significant metabolite formed during metabolism of 3,5-bis(trifluoromethyl)benzyl ether via oxidation.