3,5-Bis(trifluoromethyl)hydrocinnamic acid

HCID 1268098

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 181772-16-7
標準SMILES: O=C(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LISLXJGPJUAEHU-UHFFFAOYSA-N
分子式: C11H8F6O2
平均分子量: 286.17 g/mol
単同位体質量: 286.04284847

名称と識別子

優先名称: 3,5-Bis(trifluoromethyl)hydrocinnamic acid
IUPAC: 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
英語名: 3,5-Bis(trifluoromethyl)hydrocinnamic acid
分子式: C11H8F6O2
分子量: 286.17

名称と別名

181772-16-73,5-Bis(trifluoromethyl)hydrocinnamic acidDTXSID90361455RefChem:271504DTXCID50312504623-669-63-[3,5-bis(trifluoromethyl)phenyl]propanoic Acid3-(3,5-bis(trifluoromethyl)phenyl)propanoic acidMFCD006740333,5-Bis(trifluoromethyl)benzenepropanoic acidBenzenepropanoic acid, 3,5-bis(trifluoromethyl)-STR04952

名称をさらに表示

3,5-Bis(trifluoromethyl)phenylpropanoic acid3-(3,5-Ditrifluoromethylphenyl)propionic acid3,5-Bis(trifluoromethyl)hydrocinnamic acid 97%

3,5-bis-trifluoromethyl-hydrocinnamic acidCS-0314218A50651BRD-K47134698-001-01-23-[3,5-Bis(trifluoromethyl)phenyl]propionic acidA812635SCHEMBL10157953-(3,5-bis(trifluoromethyl)pheny

データベース識別子

CAS: 181772-16-7
PubChem CID: 1268098
DTXSID: DTXSID90361455
EC Number: 623-669-6

物性

構造計算による物性

XLogP: 3.4
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: 8
回転可能結合数: 3
重原子数: 19
形式電荷: 0
複雑度: 300

物理化学的性質

融点: 68 · 68-73 °C(lit.)
沸点: 247 ℃ · 247℃
比重(密度): 1.427 · 1.427
闪点: 103 ℃ · 103℃
酸解離定数(Pka): 4.45 · 4.45±0.10(Predicted)
外見: solid
InChI: 1S/C11H8F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h3-5H,1-2H2,(H,18,19)
InChIKey: LISLXJGPJUAEHU-UHFFFAOYSA-N
SMILES: OC(=O)CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

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 (100%): 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 39 reports by companies from 2 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.