N-Trifluoroacetylprolyl chloride

HCID 3082449

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기본 정보

CAS: 36724-68-2
표준 SMILES: O=C(Cl)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIKey: NUOYJPPISCCYDH-BYPYZUCNSA-N
분자식: C7H7ClF3NO2
평균 분자량: 229.58 g/mol
단동위원소 질량: 229.0117408

개요

structure given in first source

이름 및 식별자

우선 이름: N-Trifluoroacetylprolyl chloride
IUPAC: (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl chloride
영어명: (S)-(-)-N-(TRIFLUOROACETYL)PROLYL CHLORIDE
분자식: C7H7ClF3NO2
분자량: 229.58

이름 및 동의어

36724-68-2N-Trifluoroacetylprolyl chlorideNTPCN-Trifluoroacetyl-L-proline chlorideRefChem:164280(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl chloride(S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl chloride2-Pyrrolidinecarbonyl chloride, 1-(trifluoroacetyl)-, (S)-1-(trifluoroacetyl)-L-prolyl chloride2-Pyrrolidinecarbonyl chloride, 1-(trifluoroacetyl)-, (2S)-SCHEMBL247604trifluoroacetyl-l-prolyl chloride

이름 더 보기

(S)-(-)-N-(TRIFLUOROACETYL)PROLYL CHLORIDE1-(Trifluoroacetyl)pyrrolidine-2-carbonyl Chloride(s)-(-)-n-(trifluoroacetyl)prolyl chloride solution(S)-(?)-N-(Trifluoroacetyl)pyrrolidine-2-carbonyl solutionS(-)-N-(TRIFLUOROACETYL)PROLYL CHLORIDE SOL. 0.1M IN CH2CL2(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonylchloride(S)-(-)-N-(TRIFLUOROACETYL)PROLYL CHLORIDE ISO 9001：2015 REACH

DTXSID90190186n-trifluoroacetyl-l-prolyl chloride(S)-N-trifluoroacetylprolyl chlorideMFCD00010418AKOS005622541N-trifluoroacetyl-(S)-prolyl chloride(S)-N-(trifluoroacetyl)prolyl chlorideFT86906

데이터베이스 식별자

CAS: 36724-68-2
PubChem CID: 3082449
DTXSID: DTXSID90190186
EC Number: 624-452-9
Nikkaji: J562.231J

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 37.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 266

물리화학적 성질

끓는 점: 306.2 · 306.2±42.0 °C(Predicted)
밀도: 1.308 g/mL · 1.308 g/mL at 25 °C
굴절률: 20 · n20/D 1.424
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -4.06 · -4.06±0.40(Predicted)
BRN: 480791 · 480791
InChI: 1S/C7H7ClF3NO2/c8-5(13)4-2-1-3-12(4)6(14)7(9,10)11/h4H,1-3H2/t4-/m0/s1
InChIKey: NUOYJPPISCCYDH-BYPYZUCNSA-N
SMILES: FC(F)(F)C(=O)N1CCC[C@H]1C(Cl)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 2
ridadr: UN 1593 6.1/PG 3
risk_code: 40-52-67-36/37/38
hazard_code: Xn
safety_code: 23-24/25-36/37-26
포장분류: III
위험 등급: 8
F 고인화성물질: 10-21
Hazard Classifications: Carc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects

화학 및 산업

응용 분야 · 1건

용도(S)-()-N-(Trifluoroacetyl)pyrrolidine-2-carbonyl chloride can be used as a chiral derivatization reagent:In the chiral separation of psychoactive, cathinone- and amphetamine-related drugsusing GC-MS technique.In the estimation of cathinone related drug enantiomers in biological samples like urine and plasma using GC-MS technique.