2-Chloro-6-fluorobenzoic acid
RARECHEM AL BO 0022 · LABOTEST-BB LT00454355 · 2-Chloro-6-flurobenzoic acid · 2-CHLORO-6-FLUOROBENZOIC ACID · 2-Chloro-6-fluorobenzoicacid97% · Benzoic acid, 2-chloro-6-fluoro- · 2-Chloro-6-fluorobenzoic Acid >2-CHLORO-6-FLUROBENZOIC ACID pure · 2-Chloro-6-fluorobenzoic acid 97%
식별자 및 물리적 특성
| CAS No. | 434-75-3 |
|---|---|
| 분자식 | C7H4ClFO2 |
| 평균 분자량 | 174.55 g/mol |
| 단동위원소 질량 | 173.98838527 g/mol |
| SMILES | O=C(O)c1c(F)cccc1Cl |
| InChIKey | XNTIGDVFBDJLTQ-UHFFFAOYSA-N |
| PubChem CID | 67947 |
| ChEMBL | CHEMBL578940 |
| EC No. | 207-105-2 |
| DTXSID | DTXSID20195841 |
화학 및 물리적 성질
| XLogP | 2.1 |
|---|---|
| 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) | 2.11 |
| 녹는점 | 155-157 °C(lit.) |
| 끓는 점 | 263.7±20.0 °C(Predicted) |
| 밀도 | 1.4016 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 2.04±0.10(Predicted) |
| 색상 | 흰색에서 회색, 갈색까지 |
| BRN | 973857 |
| InChI | InChI=1S/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11) |
| InChIKey | XNTIGDVFBDJLTQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=C(F)C=CC=C1Cl |
| NIST | 2-Chloro-6-fluorobenzoic acid(434-75-3) |
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 74 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 36/37/38-37/38-36-20/21/22 |
| 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
2-Chloro-6-fluorobenzoic Acid is a versatile reactant used in the synthesis of biaryls via decarboxylative Pd-catalyzed cross-coupling with aryl iodides. Also used in the preparation of fluorinated biaryls and heterobiaryls using copper catalyzed decarboxylative cross-coupling of aryl and heteroalyl iodides or bromides with potassium polyfluorobenzoates.
일반 설명
2-Chloro-6-fluorobenzoic acid is a two-fold halogenated derivative of benzoic acid.