Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-클로로아세트 초산에틸
4-클로로아세트초산에틸 · 에틸4-클로로아세토아세트산 · 에틸4-클로로아세토아세트산(ETHYL4-CHLOROACETOACETATE) · 에틸 4-클로로아세토아세테이트 · ETHYL 4-CHLORO-3-OXOBUTANOATE · Ethyl 4-chloro-3-oxobutyrate · 4-CHLOROACETOACETIC ACID ETHYL ESTER · oroacetoacetate
식별자 및 물리적 특성
| CAS No. | 638-07-3 |
|---|---|
| 분자식 | C6H9ClO3 |
| 평균 분자량 | 164.59 g/mol |
| 단동위원소 질량 | 164.02402183 g/mol |
| SMILES | CCOC(=O)CC(=O)CCl |
| InChIKey | OHLRLMWUFVDREV-UHFFFAOYSA-N |
| PubChem CID | 69484 |
| ChEMBL | CHEMBL3187729 |
| EC No. | 211-317-0 |
| DTXSID | DTXSID4044454 |
| 현지명 | 4-클로로아세트 초산에틸 |
화학 및 물리적 성질
| XLogP | 0.9 |
|---|---|
| 극성 표면적 | 43.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 133 |
| SpringerMaterials Properties | Optical coefficient |
| 녹는점 | -8 °C |
| 끓는 점 | 115 °C/14 mmHg (lit.) |
| 밀도 | 1.218 g/mL at 25 °C (lit.) |
| 증기압 | 7hPa at 20℃ |
| 굴절률 | n20/D 1.452(lit.) |
| 인화점 | 206 °F |
| 저장 조건 | 2-8°C |
| 용해도 | 47.0g/L |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 9.56±0.46(Predicted) |
| 색상 | 무색~담황색 투명 |
| pH | 2.9 (10g/l, H2O, 20℃) |
| 폭발한계 | 1.8%(V) |
| 용해도 | 47.5g/L(20℃) |
| BRN | 1761275 |
| InChI | 1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3 |
| InChIKey | OHLRLMWUFVDREV-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(=O)CCl |
| LogP(분배 계수) | 0.68 at 25℃ |
| NIST | Butanoic acid, 4-chloro-3-oxo-, ethyl ester(638-07-3) |
| EPA | Ethyl 4-chloroacetoacetate (638-07-3) |
화학적 성질
Ethyl 4-chloroacetoacetate is colorless to pale reddish-yellow clear liquid
안전 및 규제
| GHS 분류 | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 77 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 4-chloro-3-oxo-, ethyl esterStatus: Active Update: 24-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21272Ethyl 4-chloroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AK5110000 |
| 운송 번호(UN) | UN 2922 8/PG 2 |
| 관세 코드 | 29183000 |
| 위험 문구(R) | 25-34-51/53-24/25-36 |
| 위험 표시 | T,N,C |
| 안전 문구(S) | 26-36-45-61-36/37/39-27 |
| 포장분류 | II |
| 위험 등급 | 8Acute Tox. 3 DermalAcute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Corr. 1B |
| F 고인화성물질 | 8-10-19-21 |
| 저장 분류 | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
용도
개요
Ethyl 4-chloroacetoacetate is a chemical compound, which for the ethyl esters of acetoacetic acid belongs. It is a starting material in various syntheses.
용도
Ethyl 4-chloroacetoacetate is used as a precursor in the preparation of phosphorous ylides. It finds application in regular film coating, pharmaceutical coating and formulation.