Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3,5-Difluorobenzoic acid
3,5-Difluorobenzoic · RARECHEM AL BO 0255 · TIMTEC-BB SBB006663 · 3,5-DIFLUOROBENZOIC ACID · 3,5-DifluorobenzoicAcid>3,5-Difluorobenzoicacid98% · Benzoic acid, 3,5-difluoro- · 3,5-Difluorobenzoicacid,97% · 3,5-Difluorobenzoic acid 98%
식별자 및 물리적 특성
| CAS No. | 455-40-3 |
|---|---|
| 분자식 | C7H4F2O2 |
| 평균 분자량 | 158.1 g/mol |
| 단동위원소 질량 | 158.01793581 g/mol |
| SMILES | O=C(O)c1cc(F)cc(F)c1 |
| InChIKey | GONAVIHGXFBTOZ-UHFFFAOYSA-N |
| PubChem CID | 101265 |
| EC No. | 610-261-8 |
| DTXSID | DTXSID80196536 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 151 |
| 녹는점 | 121-123 °C (lit.) |
| 끓는 점 | 243.2±20.0 °C(Predicted) |
| 밀도 | 1.3486 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름, 메탄올(약간)에 용해됨 |
| pKa(산도 계수) | 3.52±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 연한 노란색 |
| BRN | 1940680 |
| InChI | InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11) |
| InChIKey | GONAVIHGXFBTOZ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(F)=CC(F)=C1 |
| EPA | Benzoic acid, 3,5-difluoro- (455-40-3) |
화학적 성질
off-white needles and chunks
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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | PMN - 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 | 29163990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3,5-Difluorobenzoic Acid can be used as reactant/reagent in Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates to give phthalides with water as the solvent
일반 설명
3,5-Difluorobenzoic acid forms dimers that were stabilized by hydrogen bonds between carboxyl groups. The on-line determination of 3,5-difluorobenzoic acid in water was studied using membrane inlet mass spectrometry with in-membrane preconcentration.