Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,6-Difluorobenzoic acid
2,6-Difluorobenzoic · NSC 126584 · 2.6-Difluorobe · AKOS BBS-00003807 · RARECHEM AL BO 0020 · Difluorobenzoicacid · Difluorobenzoic aci · 6-Difluorobenzoic acid
식별자 및 물리적 특성
| CAS No. | 385-00-2 |
|---|---|
| 분자식 | C7H4F2O2 |
| 평균 분자량 | 158.1 g/mol |
| 단동위원소 질량 | 158.01793581 g/mol |
| SMILES | O=C(O)c1c(F)cccc1F |
| InChIKey | ONOTYLMNTZNAQZ-UHFFFAOYSA-N |
| PubChem CID | 9796 |
| EC No. | 206-856-3 |
| DTXSID | DTXSID7075391 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 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 |
| 물질 분류 | Other Classes -> Benzoic Acid Derivatives |
| 농약 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP(분배 계수) | 1.59 |
| 증기압 | 0.02 [mmHg] |
| Physical Description | Light brown crystalline solid[Aldrich MSDS] |
| 녹는점 | 157-161 °C (lit.) |
| 끓는 점 | 72-77°C 13mm |
| 밀도 | 1.3486 (estimate) |
| 인화점 | 72-77°C/13mm |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 2.34±0.10(Predicted) |
| 색상 | White to Light yellow to Light orange |
| 용해도 | 녹는 |
| BRN | 973774 |
| InChI | 1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11) |
| InChIKey | ONOTYLMNTZNAQZ-UHFFFAOYSA-N |
| SMILES | OC(=O)c1c(F)cccc1F |
| NIST | 2,6-Difluorobenzoic acid(385-00-2) |
| EPA | 2,6-Difluorobenzoic acid (385-00-2) |
화학적 성질
White to light yellow crystal 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 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 2,6-difluoro-PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 10-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/240042,6-Difluorobenzoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 유해성 요약 | A skin and strong eye irritant[Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DG8559000 |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 36/37/38-37/38-36 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2,6-Difluorobenzoic acid has been used in the synthesis of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[3,4-b]pyridine-5-yl)-3-(propylsulfonamidio)benzamide and methyl 2,6-difluorobenzoate.
일반 설명
2,6-Difluorobenzoic acid is the major degradation product of diflubenzuron.