4-Iodo-2-(methylthio)pyrimidine

HCID 3858901

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1122-74-3
표준 SMILES: CSc1nccc(I)n1
InChIKey: SECBGKYJKCNDID-UHFFFAOYSA-N
분자식: C5H5IN2S
평균 분자량: 252.08 g/mol
단동위원소 질량: 251.92181716

이름 및 식별자

우선 이름: 4-Iodo-2-(methylthio)pyrimidine
IUPAC: 4-iodo-2-methylsulfanylpyrimidine
영어명: 4-Iodo-2-(methylthio)pyrimidine
분자식: C5H5IN2S
분자량: 252.08

이름 및 동의어

4-Iodo-2-(methylthio)pyrimidine1122-74-3DTXSID50397457RefChem:524167DTXCID80348316689-840-24-iodo-2-methylsulfanylpyrimidine4-iodo-2-(methylsulfanyl)pyrimidine4-lodo-2-(methylthio)pyrimidine4-iodo-2-methylsulfanyl-pyrimidineMFCD013190204-Iodo-2-(methylsulphanyl)pyrimidine

이름 더 보기

4-IODO-2-(METHYLTHIO)PYRIMIDINE ISO 9001：2015 REACH4-Iodo-2-(methylsulphanyl)pyrimidine, 4-Iodo-2-(methylthio)-1,3-diazine

Pyrimidine, 4-iodo-2-(methylthio)-4-Iodo-2-methylthiopyrimidine4-IODO-2-(METHYLTHIO)-PYRIMIDINE2-methylthio4-iodopyrimidine2-methylthio-4-iodopyrimidineSCHEMBL164463SECBGKYJKCNDID-UHFFFAOYSA-NAKOS015852584

데이터베이스 식별자

CAS: 1122-74-3
PubChem CID: 3858901
DTXSID: DTXSID50397457
EC Number: 689-840-2
Nikkaji: J980.772A

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 51.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 91

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 45 · 45-47 °C
끓는 점: 307 · 307.0±15.0 °C(Predicted)
밀도: 2 · 2.00±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
물리적 상태: 고체
산도 계수 (pKa): -0.59 · -0.59±0.20(Predicted)
색상: 갈색
InChI: InChI=1S/C5H5IN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey: SECBGKYJKCNDID-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(I)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.