2,6-Dichloroisonicotinic acid (HCID 94830)

概要

2,6-dichloroisonicotinic acid is a member of the class of pyridines that is isonicotinic acid which is substituted by chlorine at positions 2 and 6. It has a role as an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor. It is a monocarboxylic acid, a member of pyridines and an organochlorine compound.

名称と識別子

優先名称: 2,6-Dichloroisonicotinic acid
IUPAC: 2,6-dichloropyridine-4-carboxylic acid
現地名: 2,6-ジクロロイソニコチン酸
英語名: 2,6-Dichloroisonicotinic acid
分子式: C6H3Cl2NO2
分子量: 192

名称と別名

2,6-Dichloroisonicotinic acid5398-44-7CHEBI:73179DTXSID20202286RefChem:83190DTXCID201247772,6-dichloroisonicotinic acid;2,6-dichloropyridine-4-carboxylic acid2,6-Dichloropyridine-4-carboxylic acid2,6-Dichloro-4-pyridinecarboxylic acid2,6-Dichloro-isonicotinic acid4-Pyridinecarboxylic acid, 2,6-dichloro-MFCD00234147

名称をさらに表示

2,6-ジクロロイソニコチン酸2,6-ジクロロピリジン-4-カルボン酸2,6-ジクロロ-4-ピリジンカルボン酸2,6-ジクロロイソニコチン酸塩化物2,6-ジクロロピリジン-4-カルボン酸, 97%CGA-41396BUTTPARK 43\57-46AKOS BBS-00006615RARECHEM AL BO 0824TIMTEC-BB SBB0036212,6-dichloroisonicotinicaciDichloropyridinecarboxylicacid2,6-DichloroisonicotinicAcid>

2,6-DichloroisonicotinicacidSCHEMBL562042,6-Dichloroisonicotinic acid #HMS1409C03CS-W007536AC-1716PS-3149NCGC00339059-01

データベース識別子

CAS: 5398-44-7
PubChem CID: 94830
DTXSID: DTXSID20202286
ChEMBL: CHEMBL2447891
ChEBI: CHEBI:73179
EC Number: 611-076-5
Nikkaji: J81.020G

物性

構造計算による物性

XLogP: 1.6
極性表面積: 50.2 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 155

物理化学的性質

融点: 209 · 209-212 °C(lit.)
沸点: 437.8 · 437.8±40.0 °C(Predicted)
比重(密度): 1.612 · 1.612±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 2.63 · 2.63±0.10(Predicted)
色: White to Brown
水溶解度: 不溶性
InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
InChIKey: SQSYNRCXIZHKAI-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC(C(O)=O)=C1
CAS データベース: 5398 · 5398-44-7(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Pyridinecarboxylic acid, 2,6-dichloro-(5398-44-7)

化学的性質

化学的特性off-white to beige or light brownish powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用2,6-Dichloroisonicotinic acid is a derivative of isonicotinic acid (I821760). Treatment of oat cultivars using 2,6-dichloroisonicotinic acid results in an increased accumulation of avenathramide. 2,6-Dichloroisonicotinic acid is a well known inducer of plant resistance and induces the transcription of ZmNAC100 transcription factor.