Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-(Trifluoromethyl)benzoic acid
MTF-BOA · m-benzoic Acid · RARECHEM AL BO 0047 · TIMTEC-BB SBB003661 · 3-Trifluoromethylbenzoic · 3-CARBOXYBENZOTRIFLUORIDE · 3-trifluoromethylbenzoate · M-CARBOXYBENZOTRIFLUORIDE
식별자 및 물리적 특성
| CAS No. | 454-92-2 |
|---|---|
| 분자식 | C8H5F3O2 |
| 평균 분자량 | 190.12 g/mol |
| 단동위원소 질량 | 190.02416406 g/mol |
| SMILES | O=C(O)c1cccc(C(F)(F)F)c1 |
| InChIKey | FQXQBFUUVCDIRK-UHFFFAOYSA-N |
| PubChem CID | 9963 |
| ChEMBL | CHEMBL66551 |
| ChEBI | CHEBI:60695 |
| EC No. | 207-230-2 |
| DTXSID | DTXSID2041460 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 200 |
| LogP(분배 계수) | 2.95 |
| Ionization Efficiency | Negative1.1610.5Agilent XCTElectrospray ionizationammonia (10nM) |
| Collision Cross Section | 132.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2041460] |
| 녹는점 | 104-106 °C(lit.) |
| 끓는 점 | 238.5 °C775 mm Hg(lit.) |
| 밀도 | 1.3173 (estimate) |
| 인화점 | 237-240°C |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| pKa(산도 계수) | 3.77±0.10(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | 하얀색 |
| BRN | 2049239 |
| InChI | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) |
| InChIKey | FQXQBFUUVCDIRK-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(C(F)(F)F)=C1 |
| NIST | 3-(Trifluoromethyl)benzoic acid(454-92-2) |
| EPA | Benzoic acid, 3-(trifluoromethyl)- (454-92-2) |
화학적 성질
White to light yellow crystal powde
안전 및 규제
| GHS 분류 | WarningH315 (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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Commission Regulation No 844/2012PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-24/25 |
| 위험 등급 | IRRITANT |
| 저장 분류 | 11 - Combustible Solids |
용도
일반 설명
pKa values of 3-(trifluoromethyl)benzoic acid in water and in methanol has been measured. Solubility of 3-(trifluoromethyl)benzoic acid in dense carbon dioxide was evaluated to investigate the influence of fluorination on the solubility of organic pharmaceuticals in dense carbon dioxide.