2,6-ジクロロ-3-シアノ-4-メチルピリジン

3-Cyano-2,6-dichloro-4-methylpyridine

HCID 70131CAS 875-35-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(Cl)nc(Cl)c1C#N
InChIKey: LSPMHHJCDSFAAY-UHFFFAOYSA-N
分子式: C7H4Cl2N2
平均分子量: 187.02 g/mol
単同位体質量: 185.97515349

名称と識別子

優先名称: 3-Cyano-2,6-dichloro-4-methylpyridine
IUPAC: 2,6-dichloro-4-methylpyridine-3-carbonitrile
現地名: 2,6-ジクロロ-3-シアノ-4-メチルピリジン
英語名: 2,6-Dichloro-4-methylnicotinonitrile
分子式: C7H4Cl2N2
分子量: 187.03

名称と別名

2,6-Dichloro-4-methylnicotinonitrile875-35-42,6-Dichloro-3-cyano-4-methylpyridine3-CYANO-2,6-DICHLORO-4-METHYLPYRIDINEC46NGD2HM73-PYRIDINECARBONITRILE, 2,6-DICHLORO-4-METHYL-2,6-dichloro-4-methyl-3-pyridinecarbonitrileEINECS 212-873-7NSC-19881DTXSID00236362NSC 19881RefChem:500573

名称をさらに表示

2,6-ジクロロ-3-シアノ-4-メチルピリジン2,6-ジクロロ-4-メチルニコチノニトリル2,6-ジクロロ-4-メチルピリジン-3-カルボニトリル2,6-ジクロロ-4-メチル-3-ピリジンカルボニトリル２，６ジクロロ４メチルニコチノニトリル001.01.0121BUTTPARK 43\57-14IFLAB-BB F0907-83632,6-Dichloro-4-methy3-Cyano-2,6-dichloro-4-methyl3-Cyano-2,6-dichloro-GAMMA-picoline3-Cyano-2,6-Chloro-4-methylpyridine

DTXCID00158853212-873-72,6-dichloro-4-methylpyridine-3-carbonitrileMFCD000526332,6-dichloro-4-methyl-nicotinonitrileNSC198812,6-dichloro-4-methyl-pyridine-3-carbonitrileSCHEMBL534956

データベース識別子

CAS: 875-35-4
PubChem CID: 70131
DTXSID: DTXSID00236362
UNII: C46NGD2HM7
EC Number: 212-873-7
Nikkaji: J195.162I

物性

構造計算による物性

XLogP: 2.9
極性表面積: 36.7 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: 11
形式電荷: 0
複雑度: 186

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 108 · 108-112 °C(lit.)
沸点: 118 °C · 118 °C / 5mmHg
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: 0.4 g/l · 0.4g/l
酸解離定数(Pka): -4.53 · -4.53±0.10(Predicted)
外見: solid
PH: 3.5 · 3.5 (H2O, 20℃)(aqueous suspension)
InChI: InChI=1S/C7H4Cl2N2/c1-4-2-6(8)11-7(9)5(4)3-10/h2H,1H3
InChIKey: LSPMHHJCDSFAAY-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC(C)=C1C#N
CAS データベース: 875 · 875-35-4(CAS DataBase Reference)

化学的性質

化学的特性White to light brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: No longer Valid Update: 06-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23033

Hazard Classes and CategoriesAcute Tox. 3 (87%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29333990
risk_code: 20/21-25-37/38-41-43-36/37/38
hazard_code: T,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 InhalationEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用2,6-Dichloro-4-methylnicotinonitrile is a pharmaceutical intermediate compound of Nevirapine, a non-nucleoside reverse transcriptase inhibitor (NNRTI) used in the treatment of human immunodeficiency virus (HIV).