4,6-ジクロロニコチン酸

4,6-Dichloronicotinic acid

HCID 817158

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基本情報

CAS: 73027-79-9
標準SMILES: O=C(O)c1cnc(Cl)cc1Cl
InChIKey: ILMIEWNDXAKVNI-UHFFFAOYSA-N
分子式: C6H3Cl2NO2
平均分子量: 192 g/mol
単同位体質量: 190.9540837

名称と識別子

優先名称: 4,6-Dichloronicotinic acid
IUPAC: 4,6-dichloropyridine-3-carboxylic acid
現地名: 4,6-ジクロロニコチン酸
英語名: 4,6-Dichloronicotinic acid
分子式: C6H3Cl2NO2
分子量: 192

名称と別名

4,6-dichloronicotinic acid73027-79-9DTXSID10355755RefChem:96636DTXCID20306814695-891-14,6-Dichloropyridine-3-carboxylic acidMFCD002341463-Pyridinecarboxylic acid, 4,6-dichloro-2,4-dichloropyridine-5-carboxylic acid4,6-DICHLORO-3-PYRIDINECARBOXYLIC ACID4.6-dichloronicotinic acid

名称をさらに表示

4,6-ジクロロニコチン酸2,4-ジクロロ-5-ピリジンカルボン酸4,6-DichloronicotinicAci2,4-Dichloro-5-carboxypyridine4,6-Dichloronicotinic acid ,97%2,4-Dichloro-5-carboxylpyridine ,97%4,6-Dichloronicotinic Acid(WX614282)4,6-Dichloropyridin-3-carboxylic acid

HY-W002553AB05151D5311Z12016199132,4-Dichloro-5-carboxylpyridine4,6-DichloronicotinicAcid9LCU6UZ5VZ4,6-dichloro-nicotinic acid

データベース識別子

CAS: 73027-79-9
PubChem CID: 817158
DTXSID: DTXSID10355755
UNII: 9LCU6UZ5VZ
EC Number: 695-891-1
Nikkaji: J1.537.725I

物性

構造計算による物性

XLogP: 2
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: 165

物理化学的性質

融点: 158 · 158-160
沸点: 337 · 337.0±37.0 °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: DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka): 1.87 · 1.87±0.25(Predicted)
外見: 個体
色: White to Light yellow
水溶解度: 水にわずかに溶ける。
安定性: Hygroscopic
InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2H,(H,10,11)
InChIKey: ILMIEWNDXAKVNI-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC(Cl)=C1C(O)=O
CAS データベース: 73027 · 73027-79-9(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 4 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (75%)

安全データ

hs_code: 29333990
risk_code: 22-20/21/22
hazard_code: Xi,Xn
safety_code: 24/25-36/37
hazard_class: IRRITANT

化学と産業

応用分野

使用4,6-Dichloronicotinic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.