2-Chloropyrimidine (HCID 74404)

名称と識別子

優先名称: 2-Chloropyrimidine
IUPAC: 2-chloropyrimidine
現地名: 2-クロロピリミジン
英語名: 2-Chloropyrimidine
分子式: C4H3ClN2
分子量: 114.53

名称と別名

2-Chloropyrimidine1722-12-9PYRIMIDINE, 2-CHLORO-94EZW2WL9ENSC-43544DTXSID70169214RefChem:86537DTXCID7091705217-020-22-chloro-pyrimidinechloropyrimidineMFCD00006060

名称をさらに表示

2-クロロピリミジン2‐クロロピリミジン2-クロロピリミジン, 98%2-Chloro2-chloro-pyrimidin2CPY X HCL2-chloropyrimide2-Chlorpyrimidin2-choropyrimidine2-Chloropyrimindine2-Chloro-1,3-diazine

chloro-pyrimidine2-chloropyrirnidine2-chloro pyrimidine2-pyrimidinyl chlorideNSC43544CHEMBL5433017CS-W008600AB00572

データベース識別子

CAS: 1722-12-9
PubChem CID: 74404
DTXSID: DTXSID70169214
ChEMBL: CHEMBL5433017
UNII: 94EZW2WL9E
EC Number: 217-020-2
Nikkaji: J147.988A

物性

構造計算による物性

XLogP: 0.3
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: 7
形式電荷: 0
複雑度: 51

実験および物理化学的性質

Vapor Pressure2.48 [mmHg]

Physical DescriptionLight yellow hygroscopic solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 63 · 63-66 °C (lit.)
沸点: 75 · 75-76 °C/10 mmHg (lit.)
比重(密度): 1.271 · 1.2710 (rough estimate)
屈折率: 1.532 · 1.5320 (estimate)
闪点: 98 °C · 98 °C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: メタノール、水
酸解離定数(Pka): -1.46 · -1.46±0.13(Predicted)
外見: 結晶または結晶性粉末
色: 黄色から淡いオレンジ
水溶解度: 1 mL · 水にわずかに溶ける。アルコール 1 mL に 33.3 mg 溶解します。
BRN: 107171 · 107171
InChI: 1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H
InChIKey: UNCQVRBWJWWJBF-UHFFFAOYSA-N
SMILES: Clc1ncccn1
CAS データベース: 1722 · 1722-12-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · Pyrimidine, 2-chloro-(1722-12-9)

化学的性質

化学的特性yellowish to pale orange crystals or cryst. powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (16.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (91.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Regulatory InformationStatus: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22128

Hazards SummaryA skin, respiratory tract, and severe eye irritant; Toxic by ingestion; Oral LD50 (rat) = 200-2,000 mg/kg; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 3 (85.7%)；Skin Irrit. 2 (12.5%)；Skin Sens. 1 (16.1%)；Eye Irrit. 2 (91.1%)；STOT SE 3 (12.5%)

法規制情報

Regulatory InformationStatus: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22128

安全データ

F: 10-23
wgk: 3
ridadr: 2811
hs_code: 29339900
risk_code: 22-36-36/38-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-36
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Chloropyrimidine is a monochlorinated pyrimidine with plant growth regulating activity. Chloropyrimidine is a useful reagent in the preparation of antivirals and other biologically active compounds.

一般的な説明2-Chloropyrimidine undergoes cobalt-catalyzed cross-coupling reaction with aryl halides.

調製方法

純化方法It has been recrystallised from *C6H6, pet ether or a mixture of both. It sublimes at 50o/18mm and can be distilled in a vacuum. [IR: Short & Thompson J Chem Soc 168 1952, Boarland & McOmie J Chem Soc 1218 1951, Beilstein 23/5 V 343.]