클로로아세트산터셔리부틸에스테르
3차-부틸클로로아세트산 · 클로로아세트산터셔리부틸에스테르 · tert-뷰틸-클로로아세테이트 · T-BUTYL CHLOROACETATE · 153N-6 · NSC 87891 · ClCH2C(O)OC(CH3)3 · tert-ButylChlorate
식별자 및 물리적 특성
| CAS No. | 107-59-5 |
|---|---|
| 분자식 | C6H11ClO2 |
| 평균 분자량 | 150.6 g/mol |
| 단동위원소 질량 | 150.0447573 g/mol |
| SMILES | CC(C)(C)OC(=O)CCl |
| InChIKey | KUYMVWXKHQSIAS-UHFFFAOYSA-N |
| PubChem CID | 66052 |
| EC No. | 203-506-1 |
| DTXSID | DTXSID7059351 |
| 현지명 | 클로로아세트산터셔리부틸에스테르 |
화학 및 물리적 성질
| XLogP | 1.7 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 104 |
| Kovats Retention Index | 8911280 |
| 끓는 점 | 48-49 °C/11 mmHg (lit.) |
| 밀도 | 1.053 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.423(lit.) |
| 인화점 | 116 °F |
| 저장 조건 | Flammables area |
| 물리적 상태 | 액체 |
| 비중 | 1.053 |
| 색상 | 무색~황색으로 투명함 |
| 용해도 | <0.1g/L(20℃) |
| Merck | 14,1563 |
| BRN | 1753006 |
| InChI | 1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3 |
| InChIKey | KUYMVWXKHQSIAS-UHFFFAOYSA-N |
| SMILES | CC(C)(C)OC(=O)CCl |
| LogP(분배 계수) | 2.07 |
| NIST | Acetic acid, chloro-, 1,1-dimethylethyl ester(107-59-5) |
| EPA | Acetic acid, chloro-, 1,1-dimethylethyl ester (107-59-5) |
화학적 성질
clear colorless to yellow liquid. Hydrolysis generates tert-butanol and chloroacetic acid.
안전 및 규제
| GHS 분류 | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H302+H312 (13.1%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oralacute toxicity, dermal]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (48.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (51.2%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (51.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H331 (97.6%): Toxic if inhaled [Danger Acute toxicity, inhalation]H400 (34.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (34.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 84 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Status: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20774 |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Acute Tox. 4 (100%)Skin Corr. 1B (48.8%)Skin Irrit. 2 (51.2%)Skin Sens. 1 (28.6%)Eye Irrit. 2 (51.2%)Acute Tox. 3 (97.6%)Aquatic Acute 1 (34.5%)Aquatic Chronic 1 (34.5%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AF8985500 |
| 운송 번호(UN) | UN 2920 8/PG 2 |
| 독성 | rat,LC50,inhalation,4738mg/m3/4H (4738mg/m3),SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTIONLUNGS, THORAX, OR RESPIRATION: DYSPNEABEHAVIORAL: TREMOR,International Journal of Toxicology. Vol. 19, Pg. 333, 2000. |
| 관세 코드 | 29154000 |
| 위험 문구(R) | 20/21/22-34-50/53-36/37/38-10 |
| 위험 표시 | C,N,Xn,Xi,F |
| 안전 문구(S) | 26-36/37/39-45-61-60-16-7/9 |
| 포장분류 | III |
| 위험 등급 | 3Acute Tox. 3 InhalationAcute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2 |
| F 고인화성물질 | 19-21 |
용도
개요
tert- 부틸 클로로 아세테이트는 투명한 무색 내지 황색의 액체이다. 제품 카테고리는 API 중간체, C6-C7, 카르 보닐 화합물 및 에스테르입니다.
용도
글리시 딜 에스테르의 축합에 사용됩니다. 또한 의약품, 농약 및 염료의 중간체로 사용할 수 있습니다.
용도
tert-Butyl chloroacetate is used in the synthesis of imidazol-1-yl-acetic acid hydrochloride, cis-disubstituted aziridine ester via aza-Darzens reaction and 1,10-diaza-18-crown-6 based sensors bearing a coumarin fluorophore.
제조 및 합성 방법
제조 방법
tert-Butyl chloroacetate synthesis: The tert-butanol was added to the mixture of chloroacetyl chloride and N,N-dimethylaniline, and the temperature was kept below 30°C. The reactant was poured into water, washed and dried, and then fractionated under reduced pressure. The fractions at 48-49°C (1.46kPa) were collected to obtain tert-butyl chloroacetate with a yield of 63%.