Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
클로로아세트산이소프로필에스테르
아이소-프로필클로로아세테이트 · 클로로아세트산이소프로필에스테르 · 아이소-프로필 클로로아세테이트 · ClCH2 · AKOS BBS-00003849 · ClCH2C(O)OCH(CH3)2 · Isopropyl chloroacet · ISOPROPYL CHLOROACETATE
식별자 및 물리적 특성
| CAS No. | 105-48-6 |
|---|---|
| 분자식 | C5H9ClO2 |
| 평균 분자량 | 136.58 g/mol |
| 단동위원소 질량 | 136.02910721 g/mol |
| SMILES | CC(C)OC(=O)CCl |
| InChIKey | VODRWDBLLGYRJT-UHFFFAOYSA-N |
| PubChem CID | 7759 |
| EC No. | 203-301-7 |
| DTXSID | DTXSID6059316 |
| 현지명 | 클로로아세트산이소프로필에스테르 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 80.5 |
| 물질 분류 | Flammable agents - 3rd degree |
| SpringerMaterials Properties | Boiling point |
| Physical Description | Isopropyl chloroacetate appears as a clear colorless liquid. Less dense than water. Vapors heavier than air. Used to make other chemicals. |
| 끓는 점 | 149-150 °C(lit.) |
| 밀도 | 1.096 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.419(lit.) |
| 인화점 | 159 °F |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| 용해도 | 약간 용해됨 |
| InChI | InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3 |
| InChIKey | VODRWDBLLGYRJT-UHFFFAOYSA-N |
| SMILES | C(OC(C)C)(=O)CCl |
| NIST | Chloroacetic acid isopropyl ester(105-48-6) |
| EPA | Acetic acid, chloro-, 1-methylethyl ester (105-48-6) |
화학적 성질
CLEAR COLOURLESS TO ALMOST COLOURLESS LIQUID
안전 및 규제
| GHS 분류 | DangerH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 규제 정보 | The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| 건강 유해성 | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:· Inhalation or contact with material may irritate or burn skin and eyes. |
| 운송 번호 및 가이드(DOT) | 2947 127 |
| 반응성 그룹 | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | ISOPROPYL CHLOROACETATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
| DOT Hazard Classification | Isopropyl chloroacetateUN2947Class 3 Flammable and combustible liquid (49 eCFR § 173.120)PG III: the degree of danger presented by the material is minor |
| Air and Water Reactions | Highly flammable. Soluble in water. |
| Hazard Classes and Categories |
용도
용도
Isopropyl Chloroacetate is used as a reactant in the design, synthesis, and 3D-QSAR analysis of novel oxadiazolones as protoporphyrinogen oxidase inhibitors.
일반 설명
A clear colorless liquid. Flash point near 60°F. Boiling point near 200°F. Less dense than water. Vapors heavier than air. Used to make other chemicals.