2-クロロ-5-(トリフルオロメチル)ピリミジン

2-Chloro-5-(trifluoromethyl)pyrimidine

HCID 13317019

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 69034-12-4
標準SMILES: FC(F)(F)c1cnc(Cl)nc1
InChIKey: TYCYTQLXAIDJNF-UHFFFAOYSA-N
分子式: C5H2ClF3N2
平均分子量: 182.53 g/mol
単同位体質量: 181.9858604

名称と識別子

優先名称: 2-Chloro-5-(trifluoromethyl)pyrimidine
IUPAC: 2-chloro-5-(trifluoromethyl)pyrimidine
現地名: 2-クロロ-5-(トリフルオロメチル)ピリミジン
英語名: Pyrimidine, 2-chloro-5-(trifluoromethyl)- (9CI)
分子式: C5H2ClF3N2
分子量: 182.53

名称と別名

2-Chloro-5-(trifluoromethyl)pyrimidine69034-12-4DTXSID80536599RefChem:258907DTXCID10487388687-139-6Pyrimidine, 2-chloro-5-(trifluoromethyl)- (9CI)MFCD097534822-Chloro-5-trifluoromethyl-pyrimidinePyrimidine, 2-chloro-5-(trifluoromethyl)-2-CHLORO-5-TRIFLUOROMETHYLPYRIMIDINEAKOS007930237

名称をさらに表示

2-クロロ-5-(トリフルオロメチル)ピリミジン2-chloro-5-(trifluoromethyl)- (9CI)2-Chloro-5-(trifluoromethyl)-1,3-diazine2-Chloro-5-(trifluoroMethyl)pyriMidine 96%2-chloro-5-(trifluoromethyl) pyrimidine, 98%minPyrimidine, 2-chloro-5-(trifluoromethyl)- (9CI) ISO 9001：2015 REACHPyrimidine, 2-chloro-5-(trifluoromethyl)- (9CI)，2-chloro-5-(trifluoromethyl)pyrimidine

PS-85232-chloro-5-(trifluoromethyl)-pyrimidineFT-0649353SCHEMBL485196orb3144427CHEMBL5205619SCHEMBL28897621SBB089954

データベース識別子

CAS: 69034-12-4
PubChem CID: 13317019
DTXSID: DTXSID80536599
ChEMBL: CHEMBL5205619
EC Number: 687-139-6

物性

構造計算による物性

XLogP: 2
極性表面積: 25.8 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 130

物理化学的性質

融点: 48 · 48-52°C
沸点: 222.1 · 222.1±35.0 °C(Predicted)
比重(密度): 1.504 · 1.504±0.06 g/cm3(Predicted)
闪点: 71 ℃ · 71℃
貯蔵温度: -20 °C · -20°C
酸解離定数(Pka): -3.48 · -3.48±0.22(Predicted)
外見: crystalline solid
色: White
InChI: InChI=1S/C5H2ClF3N2/c6-4-10-1-3(2-11-4)5(7,8)9/h1-2H
InChIKey: TYCYTQLXAIDJNF-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(C(F)(F)F)C=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 2933599590
risk_code: 25-36/37/38
hazard_code: Xi,T
safety_code: 26-45
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects