Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Fluorophenyl isocyanate
1-Fluoro-2-isocyanatobenzene · 2-Flurophenyl isocyanate · 2-Isocyanatofluorobenzene · 2-Fluoroisocyanatobenzene · O-FLUOROPHENYL ISOCYANATE · 2-Fluorophenyl isocyanate · 2-Fluorophenyl Isocynaate · 2-Fluorophenylisocyanate97%
식별자 및 물리적 특성
| CAS No. | 16744-98-2 |
|---|---|
| 분자식 | C7H4FNO |
| 평균 분자량 | 137.11 g/mol |
| 단동위원소 질량 | 137.02769197 g/mol |
| SMILES | O=C=Nc1ccccc1F |
| InChIKey | VZNCSZQPNIEEMN-UHFFFAOYSA-N |
| PubChem CID | 85588 |
| EC No. | 240-804-0 |
| DTXSID | DTXSID70168287 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 극성 표면적 | 29.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 154 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 끓는 점 | 56-58 °C |
| 밀도 | 1.222 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.5144(lit.) |
| 인화점 | 123 °F |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 액체 |
| 색상 | 투명한 무색~약간 갈색 |
| BRN | 1210127 |
| InChI | 1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H |
| InChIKey | VZNCSZQPNIEEMN-UHFFFAOYSA-N |
| SMILES | Fc1ccccc1N=C=O |
화학적 성질
Clear colorless to slightly brown liquid
안전 및 규제
| GHS 분류 | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, 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. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 3080 6.1/PG 2 |
| 관세 코드 | 29291000 |
| 위험 문구(R) | 10-20/21/22-36/37/38 |
| 위험 표시 | Xn,T |
| 안전 문구(S) | 16-23-26-27-28-36/37/39 |
| 포장분류 | III |
| 위험 등급 | 3Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| 위험 참고 사항 | Toxic/Lachrymatory |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
2-Fluorophenyl isocyanate is a reagent used in the synthesis of wtRET and V804MRET inhibitors which may be used in the treatment of several neoplastic diseases and cancer treatments.
일반 설명
2-Fluorophenyl isocyanate is the main component of essential oil from Rhododendron thymifolium Maxim. Molecular geometry of 2-fluorophenyl isocyanate has been investigated by microwave spectroscopy and nuclear magnetic resonance spectroscopy.