2-クロロ-4-(トリフルオロメチル)ピリミジン-5-カルボン酸メチル塩化物

Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

HCID 3696469CAS 175137-27-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIKey: VLUBJYUOPNGBOQ-UHFFFAOYSA-N
分子式: C7H4ClF3N2O2
平均分子量: 240.57 g/mol
単同位体質量: 239.99133971

名称と識別子

優先名称: Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
IUPAC: methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
現地名: 2-クロロ-4-(トリフルオロメチル)ピリミジン-5-カルボン酸メチル塩化物
英語名: Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
分子式: C7H4ClF3N2O2
分子量: 240.57

名称と別名

175137-27-6methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylateDTXSID50395175RefChem:354182DTXCID80346034671-935-5Methyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylateMFCD000681465-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, methyl ester2-chloro-4-trifluoromethyl-pyrimidine-5-carboxylic acid methyl esterSCHEMBL473934BUTTPARK 46\18-97

名称をさらに表示

2-クロロ-4-(トリフルオロメチル)ピリミジン-5-カルボン酸メチル塩化物2-クロロ-4-(トリフルオロメチル)ピリミジン-5-カルボン酸メチル2-クロロ-4-(トリフルオロメチル)-5-ピリミジンカルボン酸メチルメチル 2-クロロ-4-(トリフルオロメチル)ピリミジン-5-カルボキシラート2-Chloro-5-(methoxycarbonyl)-4-(trifluoromethyl)pyrimidineMethyl-2-chloro-4-(trifluoromethyl)pyrimidin-5-carboxylateMethyl 2-Chloro-4-(trif1uoromethyl) pyridine-5-carboxylateMethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate ,97%4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylbenzoate

methyl-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylateSBB053948AKOS005063507CD-0717SB57847SY073616methyl 2-chloro-4-(trifluoromethyl)pyrimidine-methyl2-chloro-4-(trifluoromethyl)pyrimidine-5-

データベース識別子

CAS: 175137-27-6
PubChem CID: 3696469
DTXSID: DTXSID50395175
EC Number: 671-935-5
Nikkaji: J3.002.063D

物性

構造計算による物性

XLogP: 1.9
極性表面積: 52.1 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 249

物理化学的性質

融点: 253 · 253-254 °C
沸点: 76 · 76-78°C 0,5mm
比重(密度): 1.491 · 1.491
屈折率: 20 · n20/D1.468
闪点: 110 ℃ · >110℃
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -5.7 · -5.70±0.29(Predicted)
外見: liquid
InChI: 1S/C7H4ClF3N2O2/c1-15-5(14)3-2-12-6(8)13-4(3)7(9,10)11/h2H,1H3
InChIKey: VLUBJYUOPNGBOQ-UHFFFAOYSA-N
SMILES: COC(=O)c1cnc(Cl)nc1C(F)(F)F
CAS データベース: 175137 · 175137-27-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (95.1%): 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 41 reports by companies from 4 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 (95.1%)

安全データ

wgk: 3
ridadr: UN 2810 6.1 / PGIII
hs_code: 2933599590
risk_code: 36/37/38-20/21/22-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-23-51-24/25-22
hazard_class: IRRITANT
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