4-Chloro-2-fluorobenzoic acid
BUTTPARK 19\01-70 · TIMTEC-BB SBB003797 · RARECHEM AL BO 0755 · Furosemide Impurity 30 · 4-Chloro-2-Fluorobenzoic · 4-Chlor-2-fluorbenzoesure · 2-FLUORO-4-CHLOROBENZOIC ACID · 4-CHLORO-2-FLUOROBENZOIC ACID
식별자 및 물리적 특성
| CAS No. | 446-30-0 |
|---|---|
| 분자식 | C7H4ClFO2 |
| 평균 분자량 | 174.55 g/mol |
| 단동위원소 질량 | 173.98838527 g/mol |
| SMILES | O=C(O)c1ccc(Cl)cc1F |
| InChIKey | ZLPXBWMVZANJJQ-UHFFFAOYSA-N |
| PubChem CID | 99152 |
| EC No. | 207-162-3 |
| DTXSID | DTXSID60196236 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 163 |
| LogP(분배 계수) | 2.28 |
| 녹는점 | 204-208 °C (lit.) |
| 끓는 점 | 274.7±20.0 °C(Predicted) |
| 밀도 | 1.4016 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 3.04±0.10(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| 용해도 | 불용성 |
| BRN | 973358 |
| InChI | InChI=1S/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) |
| InChIKey | ZLPXBWMVZANJJQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(Cl)C=C1F |
| NIST | 4-Chloro-2-fluorobenzoic acid(446-30-0) |
| EPA | Benzoic acid, 4-chloro-2-fluoro- (446-30-0) |
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 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) | 36/37/38-22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
4-Chloro-2-fluorobenzoic acid may be used in the following studies:As starting reagent for the synthesis of furosemide.Synthesis of 4′-chloro-2′-fluoroacetophenone.Synthesis of novel herbicidal isoxazolecarboxamides. Preparation of potential liquid crystals.
일반 설명
4-Chloro-2-fluorobenzoic acid is a halogen benzoic acid. It is a non-liquid crystalline carboxylic acid derivative. It has been reported to form hydrogen bonded complexes with benzoylhydrazine-based azobenzene compound. Octanol/water partition coefficient Kow of 4-chloro-2-fluorobenzoic acid has been determined by shake-flask method.