2,2-Bis(4-carboxyphenyl)hexafluoropropane
4,4'-(HEXAFLUOROISOPROPYLIDENE)BIS(BENZOIC ACID) · BIS-B-AF · 2,2-Bis(4-carboxyphenyl)hexafluoropropane · 4,4'-(Hexafluoroisopropylidene)dibenzoic acid · 2,2-Bis-(4-carboxyphenyl)hexafluoropropane98% · 2,2-Bis(4-carboxyphenyl)hexafluoropropane >2,2-Bis-(4-carboxyphenyl)hexafluoropropane 98% · 4,4'-(Perfluoropropane-2,2-diyl)dibenzoic acid · 2,2-Bis(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropane
식별자 및 물리적 특성
| CAS No. | 1171-47-7 |
|---|---|
| 분자식 | C17H10F6O4 |
| 평균 분자량 | 392.25 g/mol |
| 단동위원소 질량 | 392.04832777 g/mol |
| SMILES | O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1 |
| InChIKey | PHQYMDAUTAXXFZ-UHFFFAOYSA-N |
| PubChem CID | 633763 |
| EC No. | 628-620-2 |
| DTXSID | DTXSID1061576 |
화학 및 물리적 성질
| XLogP | 4.9 |
|---|---|
| 극성 표면적 | 74.6 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 10 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 27 |
| 형식 전하 | 0 |
| 복잡도 | 505 |
| 녹는점 | 272-274 °C (lit.) |
| 끓는 점 | 424.4±45.0 °C(Predicted) |
| 밀도 | 1.505±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 3.45±0.10(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| BRN | 2022417 |
| InChI | InChI=1S/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27) |
| InChIKey | PHQYMDAUTAXXFZ-UHFFFAOYSA-N |
| SMILES | C(C1=CC=C(C=C1)C(O)=O)(C1=CC=C(C=C1)C(O)=O)(C(F)(F)F)C(F)(F)F |
| EPA | Benzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- (1171-47-7) |
화학적 성질
White powder
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 45 reports by companies from 5 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 | 29173990 |
| 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
4,4′-(Hexafluoroisopropylidene)bis(benzoic acid) is suitable for use as monomer in the synthesis of polyoxadiazole and polytriazole. It may be used:in the solvothermal synthesis of new coordination compounds with different transition metal ionsas bent ligand in the solvothermal synthesis of metal-organic coordination polymersin the synthesis of RPF-4, a family of polymeric frameworks
일반 설명
4,4′-(Hexafluoroisopropylidene)bis(benzoic acid) is an aromatic dicarboxylic acid. It is a versatile ligand.