4-(Trifluoromethyl)benzoic acid (HCID 9966)

名称と識別子

優先名称: 4-(Trifluoromethyl)benzoic acid
IUPAC: 4-(trifluoromethyl)benzoic acid
現地名: 4-(トリフルオロメチル)安息香酸
英語名: 4-(Trifluoromethyl)benzoic acid
分子式: C8H5F3O2
分子量: 190.12

名称と別名

4-(Trifluoromethyl)benzoic acid455-24-34-TRIFLUOROMETHYLBENZOIC ACIDp-Trifluoromethylbenzoic acidBenzoic acid, 4-(trifluoromethyl)-4-trifluoromethyl benzoic acidKA05X8S21ZNSC-88327DTXSID0060018CHEBI:60696Para-(trifluoromethyl)benzoic acidRefChem:517135

名称をさらに表示

4-(トリフルオロメチル)安息香酸4-トリフルオロメチル安息香酸α,α,α-トリフルオロ-p-トルイル酸p-トリフルオロメチル安息香酸4トリフルオロメチル安息香酸Α,Α,Α‐トリフルオロ‐P‐トルイル酸P-(トリフルオロメチル)安息香酸PTFPTF-BOAC 71640CF3-C6H4-COOHp-benzoic AcidRARECHEM AL BO 0066TIMTEC-BB SBB008571p-Trifluoromethylbenzoic

4-TFMBADTXCID4040426207-242-8alpha,alpha,alpha-Trifluoro-p-toluic acidP-CARBOXYBENZOTRIFLUORIDEMFCD00002562Enamine_005626p-trifluoroformylbenzoic acid

データベース識別子

CAS: 455-24-3
PubChem CID: 9966
DTXSID: DTXSID0060018
ChEMBL: CHEMBL443234
ChEBI: CHEBI:60696
UNII: KA05X8S21Z
EC Number: 207-242-8
Nikkaji: J141.647B

物性

構造計算による物性

XLogP: 3.1
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: 1
重原子数: 13
形式電荷: 0
複雑度: 192

物理化学的性質

融点: 219 · 219-220 °C(lit.)
沸点: 247 °C · 247°C 753mm
比重(密度): 1.3173 · 1.3173 (estimate)
闪点: 247 °C/753mm · 247°C/753mm
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.69 · 3.69±0.10(Predicted)
外見: 微結晶性粉末
色: 白色～やや灰色
水溶解度: 水に溶ける。
BRN: 2049241 · 2049241
InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: SWKPKONEIZGROQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C(F)(F)F)C=C1
CAS データベース: 455 · 455-24-3(CAS DataBase Reference)
NISTの化学物質情報: «ALPHA»,«alpha»,«alpha»-trifluoro-p-toluic acid(455-24-3)
EPAの化学物質情報: 4 · Benzoic acid, 4-(trifluoromethyl)- (455-24-3)

化学的性質

化学的特性White to light yellow crystal powde

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 (97.9%): 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 48 reports by companies from 7 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37-24/25
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

用途と製造

General Manufacturing InformationBenzoic acid, 4-(trifluoromethyl)-: ACTIVE

応用分野 · 2 件

用途有機合成原料、中間体。

使用4-(Trifluoromethyl)benzoic acid was used in the synthesis of salicylanilide 4-(trifluoromethyl)benzoates viaN,N-dicyclohexylcarbodiimide coupling in dry N,N-dimethylformamide. It was used as internal standard during the ultra trace analysis of fluorinated aromatic carboxylic acids by GC/MS method.