트리플루오로아세트 산
트리플루오로아세트산 · 퍼플루오로아세트산 · 트리플루오로에탄산 · 2,2,2-트리플루오로아세트산 · TFA · CF3COOH · Trifluoracetic acid · 25ml
식별자 및 물리적 특성
| CAS No. | 76-05-1 |
|---|---|
| 분자식 | C2HF3O2 |
| 평균 분자량 | 114.02 g/mol |
| 단동위원소 질량 | 113.99286376 g/mol |
| SMILES | O=C(O)C(F)(F)F |
| InChIKey | DTQVDTLACAAQTR-UHFFFAOYSA-N |
| PubChem CID | 6422 |
| ChEMBL | CHEMBL506259 |
| ChEBI | CHEBI:45892 |
| EC No. | 200-929-3 |
| 현지명 | 트리플루오로아세트 산 |
화학 및 물리적 성질
| XLogP | 0.9 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 83 |
| LogP(분배 계수) | -2.1 |
| 냄새 | Sharp biting odorStrong pungent odor날카롭고 자극적인 냄새 |
| 밀도 | 1.531 at 20 °CRelative density (water = 1): 1.51.535 @25 °C1.489 g/mL at 20 °C (lit.) |
| Color/Form | LiquidColorless, fuming liquidhygroscopic |
| 용해도 | Miscible with ether, acetone, ethanol, benzene, carbon tetrachloride, hexane.In water, miscible at 20 °C1000 mg/mL at 20 °CSolubility in water, g/100ml at 20 °C: 100 (very good)에테르, 아세톤, 에탄올, 벤젠, 헥산 및 CCl44와 혼합 가능합니다. |
| Corrosivity | Corrosive |
| 끓는 점 | 72.4 °CEnthalpy of vaporization: 33 kJ/mol at boiling point72 °C71.1 °C @760 [mm Hg]72.4 °C (lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes of /hydrogen fluorides/ |
| 녹는점 | -15.4 °C-15 °C-15.25 °C-15.4 °C (lit.) |
| 증기 밀도 | Relative vapor density (air = 1): 3.93.9 (vs air) |
| 증기압 | 110.0 [mmHg]Vapor pressure, kPa at 20 °C: 1197.5 mm Hg ( 20 °C) |
| 굴절률 | Index of refraction: 1.2850 at 20 °C/Dn20/D 1.3(lit.) |
| 인화점 | None |
| 저장 조건 | Store at +15°C to +25°C. |
| pKa(산도 계수) | -0.3(at 25℃) |
| 물리적 상태 | 액체 |
| 비중 | 1.480 |
| 색상 | 무색의 |
| pH | 1 (10g/l, H2O) |
| 용해도 | 혼용 가능 |
| Merck | 14,9681 |
| BRN | 742035 |
| 헨리 상수 | 5.7×101 mol/(m3Pa) at 25℃, Burkholder et al. (2019) |
| 유전율 | 23.7(20℃) |
| 안정성 | 안정적인. 가연성 물질, 강염기, 물, 강산화제와 혼합할 수 없습니다. 불연성. 흡습성. 염기와 격렬하게 반응할 수 있음. |
| 주요 응용 | 음식 및 음료 |
| 화장품 원료 기능 | pH 조절제 |
| InChI | 1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7) |
| InChIKey | DTQVDTLACAAQTR-UHFFFAOYSA-N |
| SMILES | OC(C(F)(F)F)=O |
| NIST | Acetic acid, trifluoro-(76-05-1) |
| EPA | Acetic acid, 2,2,2-trifluoro- (76-05-1) |
화학적 성질
Trifluoroacetic acid (TFA) is an analogue of acetic acid with the three hydrogen atoms replaced by three fluorine atoms. It has a vinegar-like odor and is a strong acid, a good solvent and has excellent reactive properties. The specific gravity of liquid TFA is 1.48 and it boils at 72 °C. Trifluoroacetic Acid is a solvent that is used in the production of pharmaceutical and agricultural chemicals as well as in many other specialized applications. Some of the more popular uses for TFA are as a silyl catalyst when derivatizing carbohydrates, as a reagent for purifying large peptides, as an ion pair reagent, and as an LC mobile phase additive.
안전 및 규제
| GHS 분류 | DangerH314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H332: Harmful if inhaled [Warning Acute toxicity, inhalation]H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P264, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 규제 정보 | Chemical: Acetic acid, trifluoro-Commission Regulation No 844/2012Acetic acid, 2,2,2-trifluoro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2,2,2-trifluoro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 29-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5203Status: Active Update: 05-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18986Trifluoroacetic acid: HSNO Approval: HSR004741 Approved with controlsThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 운송 라벨(DOT) | Corrosive |
| 화재 위험 | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. For electric vehicles or equipment, ERG Guide 147 (lithium ion or sodium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. (ERG, 2024)· Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes.· Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.).· Corrosives in contact with metals may evolve flammable hydrogen gas.· Containers may explode when heated.· For electric vehicles or equipment, GUIDE 147 (lithium ion or sodium ion batteries) or GUIDE 138 (sodium batteries) should also be consulted. |
용도
용도
Trifluoroacetic acid is an important building block in the synthesis of pharmaceuticals, agrochemicals and performance products. It is a precursor to many fluorinated compounds, and widely used in peptide synthesis and other organic transformations involving deprotection of t-BOC group. The combination of properties like solubility in most of the solvents, volatility, catalytic property, and strong acidity with non-oxidizing nature makes it a widely used reagent in organic synthesis. Trifluoroacetic acid can use as an ion pairing agent in liquid chromatography, as a solvent in NMR spectroscopy and as a calibrant in mass spectrometry. It is used as a catalyst in esterification reaction and condensation reaction and a protective agent for hydroxyl and amino.
일반 설명
Trifluoroacetic acid appears as a colorless fuming liquid with a pungent odor. Soluble in water and denser than water. Corrosive to skin, eyes and mucous membranes. Used to make other chemicals and as a solvent.