3,5-Dichlorobenzoic acid
3,5-dichlorobenzoic · BIS(TRICHORO METHYL)CARBONATE · 3.5-Dichlorobe · BUTTPARK 45\07-34 · RARECHEM AL BO 0040 · 3,5-DICHLOROBENZIC ACID · 3,5-dichloro-benzoicaci · 3,5-Dichlorbenzoesaeure
식별자 및 물리적 특성
| CAS No. | 51-36-5 |
|---|---|
| 분자식 | C7H4Cl2O2 |
| 평균 분자량 | 191.01 g/mol |
| 단동위원소 질량 | 189.95883473 g/mol |
| SMILES | O=C(O)c1cc(Cl)cc(Cl)c1 |
| InChIKey | CXKCZFDUOYMOOP-UHFFFAOYSA-N |
| PubChem CID | 5811 |
| ChEMBL | CHEMBL118280 |
| ChEBI | CHEBI:166846 |
| EC No. | 200-092-4 |
| DTXSID | DTXSID4024981 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 151 |
| SpringerMaterials Properties | Fusion temperature |
| 농약 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| 녹는점 | 184-187 °C (lit.) |
| 끓는 점 | 273.68°C (rough estimate) |
| 밀도 | 1.4410 (rough estimate) |
| 굴절률 | 1.4590 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 3.46±0.10(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | 흰색에서 거의 흰색 |
| 용해도 | 147.1mg/L(온도 미공개) |
| BRN | 2044776 |
| InChI | InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11) |
| InChIKey | CXKCZFDUOYMOOP-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(Cl)=CC(Cl)=C1 |
| NIST | 3,5-Dichlorobenzoic acid(51-36-5) |
| EPA | 3,5-Dichlorobenzoic acid (51-36-5) |
화학적 성질
White to beige powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 5.2% (3 of 58) of reports.WarningH315 (94.8%): 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 58 reports by companies from 12 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.Status: Active Update: 20-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29956 |
| Hazard Classes and Categories | Skin Irrit. 2 (94.8%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DG7350000 |
| 독성 | mouse,LD50,intraperitoneal,237mg/kg (237mg/kg),BEHAVIORAL: REGIDITYBEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY),Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |
| 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-Dichlorobenzoic acid is used in organic synthesis and pesticide and pharmaceutical intermediates. It can be used to synthesize 3,5-Dichloro-N-(4-hydroxyphenethyl)benzamide and (3,5-Dichlorophenyl)-(4-fluorophenyl)methanone.
제조 및 합성 방법
제조 방법
Synthesis of 3,5-dichlorobenzoic acid: 200 parts of ethanol is slowly added to a solution, heated to 70°C, of the diazonium salt prepared as described in Example 1 from 412 parts of 3,5-dichloroanthranilic acid; elimination of nitrogen immediately takes place with evolution of heat. The mixture is stirred for another 15 minutes and 350 parts (92% of theory) of 3,5-dichlorobenzoic acid having a melting point of 176° to 178°C is isolated as described in Example 1.