Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,4,6-Trichlorobenzoic acid
Trysben (TM) · TIMTEC-BB SBB003323 · RARECHEM AL BO 0563 · 2,4,6-Trichlorobenzo · LABOTEST-BB LT00454748 · 2,4,6-trichloro-benzoicaci · Phloroglucinol Impurity 85 · 2,4,6-trichlorobbenzoicacid
식별자 및 물리적 특성
| CAS No. | 50-43-1 |
|---|---|
| 분자식 | C7H3Cl3O2 |
| 평균 분자량 | 225.5 g/mol |
| 단동위원소 질량 | 223.919862 g/mol |
| SMILES | O=C(O)c1c(Cl)cc(Cl)cc1Cl |
| InChIKey | RAFFVQBMVYYTQS-UHFFFAOYSA-N |
| PubChem CID | 5764 |
| ChEMBL | CHEMBL566989 |
| EC No. | 610-531-5 |
| DTXSID | DTXSID9075329 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 173 |
| 녹는점 | 160-164 °C (lit.) |
| 끓는 점 | 329.7±37.0 °C(Predicted) |
| 밀도 | 1.5599 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 1.40±0.25(Predicted) |
| 색상 | White to Light yellow to Light orange |
| BRN | 1874127 |
| InChI | 1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12) |
| InChIKey | RAFFVQBMVYYTQS-UHFFFAOYSA-N |
| SMILES | OC(=O)c1c(Cl)cc(Cl)cc1Cl |
| NIST | Benzoic acid, 2,4,6-trichloro-(50-43-1) |
| EPA | 2,4,6-Trichlorobenzoic acid (50-43-1) |
화학적 성질
beige to light brown crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.8%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DH8050000 |
| 관세 코드 | 29163990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2,4,6-Trichlorobenzoic acid can be used as reactant involved in Active-sodium-promoted reductive cleavage of halogenated benzoic acids; Synthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonists ; Flame retardant monomer synthesis; Synthesis of 3,4,7-trisubstituted coumarins for use as antifungals and Solid-phase synthesis of saphenamycin analogs with antimicrobial activity.
일반 설명
Structure and hydrogen bonding pattern in 2,4,6-trichlorobenzoic acid is reported.