Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(2-(trifluoromethyl)phenyl)acetic acid
2-(TRIFLUOROMETHYL)BENZOATE · OTF-BOA · TIMTEC-BB SBB000432 · RARECHEM AL BO 0032 · RARECHEM AL BO 0117 · O-CARBOXYBENZOTRIFLUORIDE · O-TRIFLUOROMETHYLBENZOIC ACID · A,A,A-TRIFLUORO-O-TOLUIC ACID
식별자 및 물리적 특성
| CAS No. | 3038-48-0 |
|---|---|
| 분자식 | C9H7F3O2 |
| 평균 분자량 | 204.15 g/mol |
| 단동위원소 질량 | 204.03981412 g/mol |
| SMILES | O=C(O)Cc1ccccc1C(F)(F)F |
| InChIKey | TYOCDHCKTWANIR-UHFFFAOYSA-N |
| PubChem CID | 594597 |
| EC No. | 221-240-4 |
| DTXSID | DTXSID90879681 |
화학 및 물리적 성질
| XLogP | 2.4 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 213 |
| LogP(분배 계수) | 2.59 |
| 녹는점 | 100-102 °C (lit.) |
| 끓는 점 | 247 °C753 mm Hg(lit.) |
| 밀도 | 1.2815 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 4.08±0.10(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| BRN | 2267339 |
| InChI | 1S/C9H7F3O2/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14) |
| InChIKey | TYOCDHCKTWANIR-UHFFFAOYSA-N |
| SMILES | OC(=O)Cc1ccccc1C(F)(F)F |
화학적 성질
white crystals or crystalline 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Carcinogen Classification | Diethyl Phthalate/Dimethyl PhthalateTR-429: Toxicology and Carcinogenesis Studies of Diethylphthalate (CASRN 84-66-2) in F344/N Rats and B6C3F1 Mice (Dermal Studies) with Dermal Initiation/Promotion Study of Diethylphthalate and Dimethylphthalate (CASRN 131-11-3) in Male Swiss (CD-1) Mice (1995 )11/17/93Dermal Initiation/ Promotion StudyUnder the conditions of these 2-year dermal studies, there was no evidence of carcinogenic activity of diethylphthalate in male or female F344/N rats receiving 100 or 300 mL. The sensitivity of the male rat study was reduced due to low survival in all groups. There was equivocal evidence of carcinogenic activity of diethylphthalate in male and female B6C3F1 mice based on increased incidences of hepatocellular neoplasms, primarily adenomas. |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29163990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39-36 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-(Trifluoromethyl)phenylacetic acid has been used in the synthesis of potential antithrombotics and lipoxygenase inhibitors.