4-Chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

HCID 59419386

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 148256-82-0
표준 SMILES: CSc1ncc(C=O)c(Cl)n1
InChIKey: VMNYMIKGYQYJHK-UHFFFAOYSA-N
분자식: C6H5ClN2OS
평균 분자량: 188.64 g/mol
단동위원소 질량: 187.98111146

이름 및 식별자

우선 이름: 4-Chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
IUPAC: 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
영어명: 4-Chloro-2-(methylthio)pyrimidine-5-carboxaldehyde
분자식: C6H5ClN2OS
분자량: 188.63

이름 및 동의어

148256-82-04-chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehydeDTXSID50731938RefChem:291455DTXCID40682682874-834-64-Chloro-2-(methylthio)pyrimidine-5-carbaldehyde4-CHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXALDEHYDE5-Pyrimidinecarboxaldehyde, 4-chloro-2-(methylthio)-MFCD166579184-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde4-CHLORO-2-METHYLSULFANYL-PYRIMIDINE-5-CARBALDEHYDE

이름 더 보기

4-Chloro-2-(methylthio)-5-pyrimidinecarbaldehyde4-Chloro-2-(methylthio)-5-pyrimidinecarboxaldehyde4-chloro-2-(Methylsulfanyl)pyriMidine-5- carbaldehyde4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxaldehyde4-Chloro-2-(methylthio)pyrimidine-5-carboxaldehyde ISO 9001：2015 REACH

SCHEMBL1353824VMNYMIKGYQYJHK-UHFFFAOYSA-NYFA256824-chloro-2-methylsulfanylpyrimidine-5AKOS016001967DS-2254PB19458SY022212

데이터베이스 식별자

CAS: 148256-82-0
PubChem CID: 59419386
DTXSID: DTXSID50731938
EC Number: 874-834-6

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 68.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

물리화학적 성질

끓는 점: 315 ℃ · 315℃
밀도: 1.44 · 1.44
인화점: 144 ℃ · 144℃
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): -2.16 · -2.16±0.29(Predicted)
InChI: InChI=1S/C6H5ClN2OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3
InChIKey: VMNYMIKGYQYJHK-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(C=O)C(Cl)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.