CAS 252742-72-6 3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro- (HCID 135546685)

기본 정보

CAS: 252742-72-6
표준 SMILES: O=c1[nH]nc(CCl)[nH]1
InChIKey: ZLRBJVJEQXBAAI-UHFFFAOYSA-N
분자식: C3H4ClN3O
평균 분자량: 133.54 g/mol
단동위원소 질량: 133.00428943

이름 및 식별자

우선 이름: 3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro-
IUPAC: 3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one
현지명: 5-클로로에틸-2,4-디하이드로-[1,2,4]트라이아졸-3-온
영어명: 5-Chloromethyl-2H-1,2,4-triazolin-3-one
분자식: C3H4ClN3O
분자량: 133.54

이름 및 동의어

252742-72-65-Chloromethyl-2H-1,2,4-triazolin-3-one3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro-3-CHLOROMETHYL-1,2,4-TRIAZOLIN-5-ONE5-(chloromethyl)-1,2-dihydro-3H-1,2,4-Triazol-3-one07IM7R18AS5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-oneDTXSID104359255-(CHLOROMETHYL)-2,3-DIHYDRO-1H-1,2,4-TRIAZOL-3-ONERefChem:505601DTXCID60386751607-678-2

이름 더 보기

5-클로로에틸-2,4-디하이드로-[1,2,4]트라이아졸-3-온3-Chloromethyl-1,2,4-triazol-5-oneCjH4CIN3O-5(4H)-oneAprepitant Impurity 515-Chloromethyl-1H-[1,2,4]triazol-3-ol5-(Chloromethyl)-4h-1,2,4-triazol-3-ol

3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one5-Chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one5-(chloromethyl)-1,2-dihydro-1,2,4-triazol-3-oneMFCD077766303-(Chloromethyl)-1,2,4-triazolin-5-oneFosaprepitant Impurity RUNII-07IM7R18AS3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one

데이터베이스 식별자

CAS: 252742-72-6
PubChem CID: 135546685
DTXSID: DTXSID10435925
UNII: 07IM7R18AS
EC Number: 607-678-2
Nikkaji: J1.409.245E

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 53.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 143

물리화학적 성질

녹는점: 199 °C · 199°C(lit.)
밀도: 1.83 · 1.83±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 7.46 · 7.46±0.20(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
InChIKey: ZLRBJVJEQXBAAI-UHFFFAOYSA-N
SMILES: N1C(CCl)=NC(=O)N1

화학적 성질

White to Almost white powder to crystal

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H290 (25%): May be corrosive to metals [Warning Corrosive to Metals]

P203, P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P337+P317, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesMet. Corr. 1 (25%)

안전 데이터

ridadr: UN 3261 8/PG II
HS 번호: 2914390090
포장분류: II
위험 등급: 8

화학 및 산업

응용 분야

용도5-Chloromethyl-2H-1,2,4-triazolin-3-one is an intermediate used in the synthesis of Aprepitant (A729800) and Fosaprepitant, used as antiemetic drugs.