4-クロロ-6-フェニルピリミジン

4-Chloro-6-phenylpyrimidine

HCID 593429CAS 3435-26-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Clc1cc(-c2ccccc2)ncn1
InChIKey: RHTJKTOWBBKGNJ-UHFFFAOYSA-N
分子式: C10H7ClN2
平均分子量: 190.63 g/mol
単同位体質量: 190.0297759

名称と識別子

優先名称: 4-Chloro-6-phenylpyrimidine
IUPAC: 4-chloro-6-phenylpyrimidine
現地名: 4-クロロ-6-フェニルピリミジン
英語名: 4-Chloro-6-phenylpyrimidine
分子式: C10H7ClN2
分子量: 190.63

名称と別名

4-Chloro-6-phenylpyrimidine3435-26-5Pyrimidine, 4-chloro-6-phenyl-DTXSID10343950RefChem:98498DTXCID10295026808-692-3RHTJKTOWBBKGNJ-UHFFFAOYSA-NMFCD002346044-chloro-6-phenyl-pyrimidineSCHEMBL632053SCHEMBL28474967

名称をさらに表示

4-クロロ-6-フェニルピリミジンOTAVA-BB BB70203611584-chloro-6-phenylpyriMidine(Ⅲ)4-chloro-6-phenylpyrimidine - [C86529]4-chloro-6-phenylpyrimidine4-chloro-6-phenylpyrimidine

SCHEMBL29392239DAA43526SBB054540AKOS002672882SB57508SDCCGSBI-0660094.P001SY152244DB-332244

データベース識別子

CAS: 3435-26-5
PubChem CID: 593429
DTXSID: DTXSID10343950
EC Number: 808-692-3
Nikkaji: J144.460C

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: 1
重原子数: 13
形式電荷: 0
複雑度: 157

物理化学的性質

融点: 158 °C · 158 °C
沸点: 329.8 · 329.8±22.0 °C(Predicted)
比重(密度): 1.245 · 1.245±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
酸解離定数(Pka): -0.5 · -0.50±0.17(Predicted)
外見: Solid
色: Yellow to Dark Yellow
InChI: 1S/C10H7ClN2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H
InChIKey: RHTJKTOWBBKGNJ-UHFFFAOYSA-N
SMILES: ClC1=NC=NC(C2=CC=CC=C2)=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 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

Hazard Classes and CategoriesAcute Tox. 3 (100%)；Eye Dam. 1 (100%)

安全データ

wgk: WGK 3
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects