2,4,5-Trichloropyrimidine (HCID 237259)

名称と識別子

優先名称: 2,4,5-Trichloropyrimidine
IUPAC: 2,4,5-trichloropyrimidine
現地名: 2,4,5-トリクロロピリミジン
英語名: 2,4,5-Trichloropyrimidine
分子式: C4HCl3N2
分子量: 183.42

名称と別名

2,4,5-Trichloropyrimidine5750-76-5NSC 40593DTXSID50206116RefChem:442773DTXCID50128607628-281-02,5,6-Trichloropyrimidine2,4,5-Trichloro-pyrimidinetrichloropyrimidineNSC40593MFCD03788200

名称をさらに表示

2,4,5-トリクロロピリミジン2,4,5‐トリクロロピリミジン2,4,5-TrichL2,4,5-Trichloropyrim2,4,5-Tricluoroaniline2,4,5-Trichloro-1,3-diazine2,4,5-three chloropyriMidine2,4,5-TrichloropyriMidine 99%2,4,5-Trichloropyrimidine ,98%

Pyrimidine, 2,4,5-trichloro-NSC-40593CML8RAP55R2,4,5 trichloropyrimidineSCHEMBL1553145-chloro-2,4-dichloro-pyrimidineT2512EN300-99395

データベース識別子

CAS: 5750-76-5
PubChem CID: 237259
DTXSID: DTXSID50206116
ChEMBL: CHEMBL1979246
UNII: CML8RAP55R
EC Number: 628-281-0
Nikkaji: J526.226G

物性

構造計算による物性

XLogP: 2.8
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: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 99

物理化学的性質

沸点: 84 °C · 84°C 1mm
比重(密度): 1.6001 g/mL · 1.6001 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.574(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
外見: clear liquid
酸解離定数(Pka): -4.26 · -4.26±0.29(Predicted)
色: Colorless to Light orange to Yellow
水溶解度: 混和しないか、水に混ざりにくい。
BRN: 4449 · 4449
InChI: InChI=1S/C4HCl3N2/c5-2-1-8-4(7)9-3(2)6/h1H
InChIKey: GIKMWFAAEIACRF-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(Cl)C(Cl)=N1
CAS データベース: 5750 · 5750-76-5(CAS DataBase Reference)

化学的性質

化学的特性Colorless to pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 3.4% (2 of 58) of reports.

Danger

H314 (10.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (86.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (86.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (84.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 58 reports by companies.；There are 11 notifications provided by 56 of 58 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (10.3%)；Skin Irrit. 2 (86.2%)；Eye Irrit. 2 (86.2%)；STOT SE 3 (84.5%)

安全データ

wgk: 3
ridadr: 3267
hs_code: 29335990
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用2,4,5-Trichloropyrimidine is used in the synthesis of potent and selective anaplastic lymphoma kinase (ALK-5) inhibitors, used as an anti-tumor treatment. Also used in the synthesis of EGFR inhibitors.