O-ALLYL-2,2,2-트리클로로아세트산아미노산염

Allyl 2,2,2-Trichloroacetimidate

HCID 316905CAS 51479-73-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C=CCOC(=N)C(Cl)(Cl)Cl
InChIKey: UJYZRNWTLPBNOR-UHFFFAOYSA-N
분자식: C5H6Cl3NO
평균 분자량: 202.46 g/mol
단동위원소 질량: 200.95149685

이름 및 식별자

우선 이름: Allyl 2,2,2-Trichloroacetimidate
IUPAC: prop-2-enyl 2,2,2-trichloroethanimidate
현지명: O-ALLYL-2,2,2-트리클로로아세트산아미노산염
영어명: O-Allyl-2,2,2-trichloroacetimidate
분자식: C5H6Cl3NO
분자량: 202.47

이름 및 동의어

Allyl 2,2,2-TrichloroacetimidateDTXSID30311818RefChem:554781DTXCID80262942626-479-151479-73-3O-ALLYL-2,2,2-TRICHLOROACETIMIDATEprop-2-enyl 2,2,2-trichloroethanimidateMFCD00190710allyl trichloroacetimidate2,2,2-Trichloroacetimidic acid allyl esterC5H6Cl3NO

이름 더 보기

O-ALLYL-2,2,2-트리클로로아세트산아미노산염2,2,2-trichloroacetamide allyl esterAllyl 2,2,2-Trichloroacetimidate >O-Allyl 2,2,2-trichloroacetimidate 96%2,2,2-trichloroacetamidenepropyl ester2,2,2-TRICHLORACETIMIDIC ACID ALLYLESTER

PROP-2-EN-1-YL 2,2,2-TRICHLOROETHANIMIDATEO-Allyl 2,2,2-trichloroacetimidateNSC245512allyltrichloroacetimidateAllyl 222-trichloroacetimidateSCHEMBL1288241Allyl2,2,2-TrichloroacetimidateUJYZRNWTLPBNOR-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 51479-73-3
PubChem CID: 316905
DTXSID: DTXSID30311818
EC Number: 626-479-1
Nikkaji: J715.007E

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 33.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 10
형식 전하: 0
복잡도: 140

물리화학적 성질

끓는 점: 54 · 54-70 °C/7.5-11.25 mmHg
밀도: 1.333 g/mL · 1.333 g/mL at 25 °C
굴절률: 20 · n20/D 1.489
인화점: 74 °C · 74 °C
저장 조건: 2 · 2-8°C
용해도: sol hexane, ether, dichloromethane.
물리적 상태: 투명한 액체
산도 계수 (pKa): 2 · 2+-.0.70(Predicted)
색상: 무색 내지 거의 무색
BRN: 1907084 · 1907084
InChI: 1S/C5H6Cl3NO/c1-2-3-10-4(9)5(6,7)8/h2,9H,1,3H2
InChIKey: UJYZRNWTLPBNOR-UHFFFAOYSA-N
SMILES: ClC(Cl)(Cl)C(=N)OCC=C

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

안전 데이터

wgk: 3
HS 번호: 29252900
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Reagent used for the protection of an alcohol as its allyl ether in the presence of base sensitive functionality.

제조 방법 · 1건

Sodium Hydride (0.5 g, 21 mmol) is slurried in anhydrous ether (20 mL) under a nitrogen blanket. Allyl alcohol (210 mmol) is introduced in ether (30 mL) dropwise with stirring to the slurry. After 20 min, the homogeneous solution is cooled to 0 °C and Trichloroacetonitrile (20 mL, 200 mmol) is added over 15 min. The mixture is allowed to warm to 20 °C over 60 min and then concentrated to a syrup. Pentane (20 mL) containing methanol (0.8 mL, 21 mmol) is added followed by vigorous shaking, filtration, and concentration of the filtrate and pentane washings (2 × 20 mL). The product imidate is obtained as a clear liquid (90-97%). No further purification is required. Alternatively, the imidate can be prepared by using sodium methoxide as a catalyst instead of sodium hydride. Other procedures for the preparation of allyl trichloroacetimidate have been reported.