CAS 87789-51-3 2-Chloro-5-fluoro-4-(methylsulfanyl)pyrimidine (HCID 13608251)

기본 정보

CAS: 87789-51-3
표준 SMILES: CSc1nc(Cl)ncc1F
InChIKey: JORGKVXNFHVPKA-UHFFFAOYSA-N
분자식: C5H4ClFN2S
평균 분자량: 178.62 g/mol

이름 및 식별자

우선 이름: 2-Chloro-5-fluoro-4-(methylsulfanyl)pyrimidine
IUPAC: 2-chloro-5-fluoro-4-methylsulfanylpyrimidine
현지명: 2-클로로-5-플루오로-4-(메틸설파닐)피리미딘
영어명: 2-Chloro-5-fluoro-4-(methylsulfanyl)pyrimidine
분자식: C5H4ClFN2S
분자량: 178.62

이름 및 동의어

87789-51-32-chloro-5-fluoro-4-(methylsulfanyl)pyrimidineRefChem:469311800-022-82-chloro-5-fluoro-4-(methylthio)pyrimidineMFCD16876993Pyrimidine, 2-chloro-5-fluoro-4-(methylthio)-2-chloro-5-fluoro-4-methylsulfanylpyrimidine2-Chloro-5-fluoro-4-methylsulfanyl-pyrimidineSCHEMBL2126014JORGKVXNFHVPKA-UHFFFAOYSA-NAKOS017518504

이름 더 보기

2-클로로-5-플루오로-4-(메틸설파닐)피리미딘2-Chloro-5-fluoro-4-(methylsulphanyl)pyrimidine

SB55527SS-45572-chloro-5-fluoro-4-methylthiopyrimidineSY032331DB-303139CS-0045698P11955EN300-6941419

데이터베이스 식별자

CAS: 87789-51-3
PubChem CID: 13608251
EC Number: 800-022-8

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 51.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 116

물리화학적 성질

끓는 점: 287.2 · 287.2±25.0 °C(Predicted)
밀도: 1.46 · 1.46±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -1.57 · -1.57±0.29(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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, P305+P354+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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.