2,4,5-トリクロロピリミジン
2,4,5-Trichloropyrimidine
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基本情報
- CAS
5750-76-5- 標準SMILES
Clc1ncc(Cl)c(Cl)n1- InChIKey
GIKMWFAAEIACRF-UHFFFAOYSA-N- 分子式
- C4HCl3N2
- 平均分子量
- 183.42 g/mol
- 単同位体質量
- 181.920531
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補完中
- XLogP
- 2.8
- 極性表面積
- 25.8 Ų
- 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
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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.
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