tert-Butyl chloroacetate (HCID 66052)

이름 및 식별자

우선 이름: tert-Butyl chloroacetate
IUPAC: tert-butyl 2-chloroacetate
현지명: 클로로아세트산터셔리부틸에스테르
영어명: tert-Butyl chloroacetate
분자식: C6H11ClO2
분자량: 150.6

이름 및 동의어

tert-Butyl chloroacetate107-59-5Chloroacetic acid tert-butyl estert-Butyl chloroacetateAcetic acid, chloro-, 1,1-dimethylethyl esterAcetic acid, chloro-, tert-butyl esterEINECS 203-506-1NSC 87891AI3-39154NSC-8789105TMW982982-Chloroacetic acid 1,1-dimethylethyl ester

이름 더 보기

3차-부틸클로로아세트산클로로아세트산터셔리부틸에스테르3차-부틸클로로아세트산tert-뷰틸-클로로아세테이트153N-6ClCH2C(O)OC(CH3)3tert-ButylChlorate(10E)-3-O-De(αtert-Butyl chloroaceTERT-BUTYL CHLORACETATE3-Formyl Tyrosol αreft-Butyl chloroacetate

TERT-BUTYL CHLOROACETATE [MI]Acetic acid, 2-chloro-, 1,1-dimethylethyl esterRefChem:894636Acetic acid, chloro-, tert-butyl ester (8CI)203-506-1tert-butyl 2-chloroacetateMFCD000009301,1-Dimethylethyl chloroacetate

데이터베이스 식별자

CAS: 107-59-5
PubChem CID: 66052
DTXSID: DTXSID7059351
UNII: 05TMW98298
EC Number: 203-506-1
Nikkaji: J5.060A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 104

실험 및 물리화학적 성질

Kovats Retention Index · 2건

891

1280

물리화학적 성질

끓는 점: 48 · 48-49 °C/11 mmHg (lit.)
밀도: 1.053 g/mL · 1.053 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.423(lit.)
인화점: 116 °F · 116 °F
저장 조건: Flammables area
물리적 상태: 액체
Specific Gravity: 1.053 · 1.053
색상: 무색~황색으로 투명함
수용성: 0.1 g/L · <0.1g/L(20℃)
Merck: 14 · 14,1563
BRN: 1753006 · 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: 2.07 · 2.07
NIST: 1 · Acetic acid, chloro-, 1,1-dimethylethyl ester(107-59-5)
EPA: 1 · 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

GHS Classification · 5건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302+H312 (13.1%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute 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.

유해성 정보

Regulatory InformationStatus: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20774

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (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%)

규제 정보

Regulatory InformationStatus: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20774

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: AF8985500
ridadr: 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.
HS 번호: 29154000
risk_code: 20/21/22-34-50/53-36/37/38-10
hazard_code: C,N,Xn,Xi,F
safety_code: 26-36/37/39-45-61-60-16-7/9
포장분류: III
위험 등급: 3
F 고인화성물질: 19-21
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2

화학 및 산업

용도 및 제조

General Manufacturing InformationAcetic acid, 2-chloro-, 1,1-dimethylethyl ester: ACTIVE

응용 분야 · 3건

개요tert- 부틸 클로로 아세테이트는 투명한 무색 내지 황색의 액체이다. 제품 카테고리는 API 중간체, C6-C7, 카르 보닐 화합물 및 에스테르입니다.

용도글리시 딜 에스테르의 축합에 사용됩니다. 또한 의약품, 농약 및 염료의 중간체로 사용할 수 있습니다.

용도tert-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 방법 · 1건

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%.