6-Chloronicotinic acid (HCID 79222)

名称と識別子

優先名称: 6-Chloronicotinic acid
IUPAC: 6-chloropyridine-3-carboxylic acid
現地名: 6-クロロニコチン酸
英語名: 6-Chloronicotinic acid
分子式: C6H4ClNO2
分子量: 157.55

名称と別名

6-Chloronicotinic acid5326-23-86-Chloropyridine-3-carboxylic acid6-Chloro-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 6-chloro-DTXSID6063775NSC-27799V0U0120ARefChem:104444DTXCID2041381226-201-56-Chloro-nicotinic acid

名称をさらに表示

6-クロロニコチン酸6-クロロ-3-ピリジンカルボン酸6-クロロピリジン-3-カルボン酸6クロロニコチン酸6‐クロロニコチン酸6‐クロロニコチン酸標準品6-クロロニコチン酸標準品6-クロロピリジン-3-カルボン酸, 100 µg/mL in Methanol2-クロロピリジン-5-カルボン酸2-クロロ-5-ピリジンカルボン酸6-Chloronicotinic acid (6-CNA)2－chloro－5－pyrdinecarboxylic acid2-chloropyridine-5-carboxylic acid6-ChL6-ChloronicotiTIMTEC-BB SBB004004RARECHEM AL BO 07296 - chlorine niacin6-Chloronicotinic ac

MFCD000062416-Chloronicotinicacid6-chloro nicotinic acidacetamiprid TP3UNII-99V0U0120Aimidacloprid TP2NSC 277EINECS 226-201-5

データベース識別子

CAS: 5326-23-8
PubChem CID: 79222
DTXSID: DTXSID6063775
ChEMBL: CHEMBL1723657
ChEBI: CHEBI:180996
UNII: 99V0U0120A
EC Number: 226-201-5
Nikkaji: J212G

物性

構造計算による物性

XLogP: 2.7
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: 10
形式電荷: 0
複雑度: 140

物理化学的性質

融点: 190 °C · 190 °C (dec.)(lit.)
沸点: 241.15 °C · 241.15°C (rough estimate)
比重(密度): 0.5 · 0.5
屈折率: 1.587 · 1.5870 (estimate)
闪点: 192 °C · 192°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 脱イオン水: 可溶
外見: 結晶性粉末
酸解離定数(Pka): 3.24 · 3.24±0.10(Predicted)
色: オフホワイトからベージュ
水溶解度: 20 ℃で2mg/ml）、エタノール、メタノール、DMSOに溶け、クロロホルムに溶けにくい。 · 水（20℃で2mg/ml）、エタノール、メタノール、DMSOに溶け、クロロホルムに溶けにくい。
Decomposition: 192 · 192 ºC
BRN: 115993 · 115993
安定性: 安定。強力な酸化剤とは相容れない。
InChI: 1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)
InChIKey: UAWMVMPAYRWUFX-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(Cl)nc1
CAS データベース: 5326 · 5326-23-8(CAS DataBase Reference)
NISTの化学物質情報: 6 · 6-Chloronicotinic acid(5326-23-8)
EPAの化学物質情報: 6 · 6-Chloronicotinic acid (5326-23-8)

化学的性質

化学的特性Off-white to beige crystalline powder

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 (98.7%): 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 76 reports by companies from 8 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 InformationCommission Regulation No 844/2012

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98.7%)

法規制情報

Regulatory InformationCommission Regulation No 844/2012

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29333999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25-37/39
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

用途と製造

Use Classification · 2 件

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Transformation products

General Manufacturing Information3-Pyridinecarboxylic acid, 6-chloro-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用6-Chloronicotinic acid is used as building block for different chemical synthesis. It is an intermediate for the synthesis of N-(thiophen-2-yl) benzamide derivatives as BRAFV600E inhibitors, and novel DNA-gyrase B inhibitors.

一般的な説明6-Chloropyridine-3-carboxylic acid is a metabolite of the neonicotinoid pesticides, imidacloprid and acetamiprid and occurs in different environmental matrices.(3) It is widely used in agricultural crop protection, domestic insect control and environmental pest management.

調製方法

純化方法Purify it by recrystallisation from hot H2O and sublime it in a vacuum. [Pechmann & Welsch Chem Ber 17 2384 1884, Herz & Murty J Org Chem 26 122 1961, Beilstein 22/2 V 177.]

上流・下流製品情報

下流製品

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

補足説明

定義ChEBI: 6-Chloronicotinic acid is a member of pyridines and an aromatic carboxylic acid.

6-クロロニコチン酸

基本情報