CAS 98946-18-0 Tert-butyl 2,2,2-trichloroethanimidate (HCID 2734700)

이름 및 식별자

우선 이름: Tert-butyl 2,2,2-trichloroethanimidate
IUPAC: tert-butyl 2,2,2-trichloroethanimidate
현지명: tert-부틸2,2,2-트리클로로아세트이미드
영어명: tert-Butyl 2,2,2-trichloroacetimidate
분자식: C6H10Cl3NO
분자량: 218.51

이름 및 동의어

tert-butyl 2,2,2-trichloroethanimidateRefChem:892146629-631-5tert-Butyl 2,2,2-trichloroacetimidate98946-18-0tert-Butyl trichloroacetimidatetert-Butyl-2,2,2-trichloroacetimidateC6H10Cl3NOMFCD000774102,2,2-Trichloroacetimidic Acid tert-Butyl Estert-Butyl trichloroacetimidatet-butyl 2,2,2-trichloroacetimidate

이름 더 보기

tert-부틸2,2,2-트리클로로아세트이미드TBTAFMOC-NH2Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]aminetert-butyl 2,2,2-trichloroethanecarboximidate9-(FLUORENYLMETHYLCARBONYL) AMIDETert butyl trichloroacetimide ester

1-(tert-butoxy)-2,2,2-trichloroethaniminetert-Butyl2,2,2-trichloroacetimidate2,2,2-Trichloroethanimidic acid tert-butyl ester; O-tert-Butyl trichloroacetimidate; tert-Butyl 2,2,2-trichloroacetimidate; tert-Butyl trichloroacetimidateEthanimidic acid, 2,2,2-trichloro-, 1,1-dimethylethyl estert-butyltrichloroacetimidateA24534t-Butyl trichioroacetimidatet-butyl-trichloroacetimidate

데이터베이스 식별자

CAS: 98946-18-0
PubChem CID: 2734700
DTXSID: DTXSID40370451
EC Number: 629-631-5
Nikkaji: J254.933F

물성

구조 계산 물성

XLogP: 3
극성 표면적: 33.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 156

물리화학적 성질

녹는점: 21 °C · 21 °C(lit.)
끓는 점: 65 °C11 · 65 °C11 mm Hg(lit.)
밀도: 1.222 · 1.222
굴절률: 20 · n20/D 1.456(lit.)
인화점: 131 °F · 131 °F
저장 조건: 2 · 2-8°C
용해도: 유기 용매, 사이클로 헥산에 용해됩니다.
물리적 상태: 액체 또는 저융점 결정질 덩어리
산도 계수 (pKa): 2.49 · 2.49±0.70(Predicted)
Specific Gravity: 1.222 · 1.222
색상: 무색~담황색 투명
BRN: 1770049 · 1770049
안정성: 흡습성
InChI: 1S/C6H10Cl3NO/c1-5(2,3)11-4(10)6(7,8)9/h10H,1-3H3
InChIKey: CQXDYHPBXDZWBA-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=N)C(Cl)(Cl)Cl

화학적 성질

Clear colorless to pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (88%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

Aggregated GHS information provided per 50 reports by companies from 8 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

Hazard Classes and CategoriesFlam. Liq. 3 (98%)；Acute Tox. 4 (88%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

안전 데이터

wgk: 3
tsca: No
ridadr: UN 1993 3/PG 3
HS 번호: 29252900
risk_code: 10-22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-16-36/37-24/25
포장분류: III
위험 등급: 3.2
F 고인화성물질: 10-21
위험 참고 사항: Irritant/Moisture Sensitive
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 1건

용도tert-Butyl 2,2,2-trichloroacetimidate is used to produce di-tert-butyl peroxide at temperature of -5°C. It may be used in the synthesis of N-α-Fmoc-phospho(1-nitrophenylethyl-2-cyanoethyl)-L-serine, caged building block. It may be used in the conversion of alcohols and carboxylic acids to their respective ethers and esters.

제조 방법 · 1건

Potassium t-Butoxide (1.68 g, 15 mmol) was dissolved in t-butanol (30 mL) and this solution was added over 15 min to a stirred solution of Trichloroacetonitrile (21.6 g, 15 mL, 15 mmol) in dry diethyl ether (30 mL) cooled to 0 °C under nitrogen. The yellow mixture was allowed to warm to 20 °C over 1 h, and then heated to reflux for 1 h. After the reaction mixture had been cooled to rt, volatiles were removed on the rotary evaporator and the residual oil was dissolved in pentane (30 mL). The solution was filtered and the pentane was removed on the rotary evaporator. The residue was then distilled to yield 23 g (70%), bp 65-69 °C/12 mmHg, which solidified on storage.