Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Acetic acid, 2-isothiocyanato-, ethyl ester
GLYNCS · ETHYL ISOTHIOCYANATO · Ethyl isothiocyanoacetate · ETHYL ISOTHIOCYANATOACETATE · ETHYL 2-ISOTHIOCYANATOACETATE · Isothiocyanoacetic acid ethyl · EthylIsothiocyanatoacetate>carbethoxymethylisothiocyanate · 2-Ethyl isothiocyanate acetate
식별자 및 물리적 특성
| CAS No. | 24066-82-8 |
|---|---|
| 분자식 | C5H7NO2S |
| 평균 분자량 | 145.18 g/mol |
| 단동위원소 질량 | 145.01974946 g/mol |
| SMILES | CCOC(=O)CN=C=S |
| InChIKey | IYPSSPPKMLXXRN-UHFFFAOYSA-N |
| PubChem CID | 32202 |
| EC No. | 417-720-1 |
| DTXSID | DTXSID40885252 |
화학 및 물리적 성질
| XLogP | 2.1 |
|---|---|
| 극성 표면적 | 70.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 140 |
| 끓는 점 | 104-106 °C/7 mmHg (lit.) |
| 밀도 | 1.171 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.502(lit.) |
| 인화점 | 228 °F |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 투명한 액체 |
| 색상 | Colorless to Red to Green |
| 비중 | 1.171 |
| InChI | InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3 |
| InChIKey | IYPSSPPKMLXXRN-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)CN=C=S |
| EPA | Acetic acid, isothiocyanato-, ethyl ester (24066-82-8) |
안전 및 규제
| GHS 분류 | WarningH302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.DangerH301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] |
|---|---|
| 규제 정보 | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8413 |
| Hazard Classes and Categories | Acute Tox. 3 (50%)Acute Tox. 4 (97.8%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AI5020000 |
| 운송 번호(UN) | UN 2810 6.1/PG 2 |
| 독성 | rat,LDLo,subcutaneous,350mg/kg (350mg/kg),PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Archives Internationales de Pharmacodynamie et de Therapie. Vol. 35, Pg. 314, 1929. |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 20/21/22-36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36/37/39 |
| 포장분류 | III |
| 위험 등급 | IRRITANT-HARMFULAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
용도
용도
Ethyl isothiocyanatoacetate has been used in the synthesis of:fused pyrimidinesethyl (3-substituted 5-thioxo-1,2,4-triazolin-4-yl)acetates via addition-cyclization reaction with carboxylic acid hydrazides in the presence of sodium ethoxide3-O-amino-2-thiohydantoinsquinazoline, benzothienopyrimidine and benzofuropyrimidinethiazolo[5,4-d]thiazole