4-클로로-2-(4-피리딜)-6-(트리플루오로메틸)피리미딘

4-Chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine

HCID 1485989CAS 204394-70-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: FC(F)(F)c1cc(Cl)nc(-c2ccncc2)n1
InChIKey: BXRCPVMQUNIGDK-UHFFFAOYSA-N
분자식: C10H5ClF3N3
평균 분자량: 259.61 g/mol
단동위원소 질량: 259.0124095

이름 및 식별자

우선 이름: 4-Chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine
IUPAC: 4-chloro-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
현지명: 4-클로로-2-(4-피리딜)-6-(트리플루오로메틸)피리미딘
영어명: 4-chloro-2-(4-pyridyl)-6-(trifluoroMethyl)pyriMidine
분자식: C10H5ClF3N3
분자량: 259.61

이름 및 동의어

4-chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidineRefChem:520988839-899-7204394-70-74-chloro-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine4-Chloro-2-(4-pyridinyl)-6-(trifluoromethyl)-pyrimidineC10H5ClF3N34-chloro-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidineMFCD001400564-chloro-2-(4-pyridyl)-6-(trifluoromethyl)pyrimidine6918ADBionet2_000008

이름 더 보기

4-클로로-2-(4-피리딜)-6-(트리플루오로메틸)피리미딘Pyrimidine, 4-chloro-2-(4-pyridinyl)-6-(trifluoromethyl)-

SCHEMBL5479399DTXSID00363344HMS1364A08EIA39470SBB102218AKOS0050711818E-339SCS-0261830

데이터베이스 식별자

CAS: 204394-70-7
PubChem CID: 1485989
DTXSID: DTXSID00363344
EC Number: 839-899-7

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 38.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 256

물리화학적 성질

녹는점: 160 · 160~161℃
끓는 점: 238 · 238.0±40.0 °C(Predicted)
밀도: 1.443 · 1.443±0.06 g/cm3(Predicted)
산도 계수 (pKa): 0.92 · 0.92±0.10(Predicted)
InChI: InChI=1S/C10H5ClF3N3/c11-8-5-7(10(12,13)14)16-9(17-8)6-1-3-15-4-2-6/h1-5H
InChIKey: BXRCPVMQUNIGDK-UHFFFAOYSA-N
SMILES: C1(C2C=CN=CC=2)=NC(C(F)(F)F)=CC(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)

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