4-클로로-2-(메틸술포닐)피리미딘

4-Chloro-2-(methylsulfonyl)pyrimidine

HCID 11148232CAS 97229-11-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CS(=O)(=O)c1nccc(Cl)n1
InChIKey: BWVZLXTZQHILRC-UHFFFAOYSA-N
분자식: C5H5ClN2O2S
평균 분자량: 192.62 g/mol
단동위원소 질량: 191.9760263

이름 및 식별자

우선 이름: 4-Chloro-2-(methylsulfonyl)pyrimidine
IUPAC: 4-chloro-2-methylsulfonylpyrimidine
현지명: 4-클로로-2-(메틸술포닐)피리미딘
영어명: 4-Chloro-2-(methylsulfonyl)pyrimidine
분자식: C5H5ClN2O2S
분자량: 192.62

이름 및 동의어

4-Chloro-2-(methylsulfonyl)pyrimidine97229-11-3DTXSID70456893RefChem:291456DTXCID004077124-CHLORO-2-METHANESULFONYLPYRIMIDINEMFCD097013724-Chloro-2-methanesulfonyl-pyrimidine4-Chloro-2-methylsulfonylpyrimidinePYRIMIDINE, 4-CHLORO-2-(METHYLSULFONYL)-4-chloro-2-methylsulfonyl-pyrimidineSCHEMBL758549

이름 더 보기

4-클로로-2-(메틸술포닐)피리미딘CMSPKML-164-Chloro-2-(methylsulfonyl)4-Chloro-2-(methylsulfonyl)pyrimidine ,98%

SCHEMBL59096094-chloro-2-methanesulphonylpyrimidineAKOS0052647204-Chloro-2-(methanesulfonyl)pyrimidineCS-W004037DS-13870FC142333SY017916

데이터베이스 식별자

CAS: 97229-11-3
PubChem CID: 11148232
DTXSID: DTXSID70456893
EC Number: 156-030-0
Nikkaji: J2.997.837I

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 68.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 223

물리화학적 성질

녹는점: 87 · 87-89 °C
끓는 점: 371.2 · 371.2±34.0 °C(Predicted)
밀도: 1.486 · 1.486
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -4.77 · -4.77±0.20(Predicted)
InChI: InChI=1S/C5H5ClN2O2S/c1-11(9,10)5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey: BWVZLXTZQHILRC-UHFFFAOYSA-N
SMILES: C1(S(C)(=O)=O)=NC=CC(Cl)=N1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 29335990
risk_code: 20/21/22
safety_code: 36/37
함량 및 규제정보: 물질구분: 유독물질; 혼합물(제품)함량정보: 4-클로로-2-(메틸설포닐)피리미딘[4-Chloro-2-(methylsulfonyl)pyrimidine; 97229-11-3] 및 이를 25% 이상 함유한 혼합물
유해화학물질 필터링: 2020-1-965(신규화학물질)