2-クロロニコチン酸

2-Chloronicotinic acid

HCID 76258CAS 2942-59-8

基本情報

標準SMILES
O=C(O)c1cccnc1Cl
InChIKey
IBRSSZOHCGUTHI-UHFFFAOYSA-N
分子式
C6H4ClNO2
平均分子量
157.55 g/mol
単同位体質量
156.99305605

概要

2-Chloronicotinic acid is a member of pyridines and an aromatic carboxylic acid.

名称と識別子

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

名称と別名

2-Chloronicotinic acid2-Chloropyridine-3-carboxylic acid2-Chloro-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 2-chloro-2-Chloro-nicotinic acidNicotinic acid, 2-chloro-3-Carboxy-2-chloropyridineNSC 378NSC-378UNII-93G386213FEINECS 220-937-093G386213F
名称をさらに表示
2-クロロニコチン酸2-クロロ-3-ピリジンカルボン酸2-クロロピリジン-3-カルボン酸2-クロロニコチン酸 塩化物2クロロニコチン酸2‐クロロニコチン酸CHLORONICOTINIC ACID2CLNA2-ChloronicotiAKOS BBS-000042312 - chloro niacinoronicotinic acidRARECHEM AL BO 0287TIMTEC-BB SBB004002
DTXSID9062726EC 220-937-03-PYRIDINECARBOXYLIC ACID,2-CHLOROFLUNIXIN MEGLUMINE IMPURITY A [EP IMPURITY]FLUNIXIN MEGLUMINE IMPURITY A (EP IMPURITY)RefChem:86514DTXCID6037984220-937-0

データベース識別子

CAS
2942-59-8
PubChem CID
76258
DTXSID
DTXSID9062726
ChEMBL
CHEMBL1505789
ChEBI
CHEBI:194658
UNII
93G386213F
EC Number
220-937-0
Nikkaji
J164C

物性

構造計算による物性

XLogP
1.3
極性表面積
50.2 Ų
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

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

物理化学的性質

融点
176 · 176-178 °C (dec.)(lit.)
沸点
316.8 · 316.8±22.0 °C(Predicted)
比重(密度)
1.47 · 1.470±0.06 g/cm3(Predicted)
貯蔵温度
2 · 2-8°C
溶解性
DMSO、酢酸エチル(微量)
酸解離定数(Pka)
2.07 · 2.07±0.25(Predicted)

化学的性質

化学的特性white to cream powder. MP>175°C (decomposition), insoluble in water, soluble in organic solvents such as benzene and toluene.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 8.1% (11 of 136) of reports.

Warning

H315 (14.7%): 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 136 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 13-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7352
Hazard Classes and CategoriesSkin Irrit. 2 (14.7%)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29333999
risk_code
36/37/38
化審法
(5)-6195
hazard_code
Xi

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information3-Pyridinecarboxylic acid, 2-chloro-: ACTIVE

応用分野

用途有機合成原料、医・農薬中間体。

使用2-Chloronicotinic Acid is used in the preparation of 4-thiazolidinone derivatives and Schiff bases displaying antimicrobial activity.

調製方法 · 1 件

製造方法Chloronicotinic acid was synthesized from nicotinic acid by oxidation by H2O2 and then chlorinationby POCl3 and PCl5 in a yield of 87.5%.Synthesis of 2-chloronicotinic acid: Pour chlorine gas into the mixed solution of phosphorus oxychloride and phosphorus trichloride, control the temperature at about 60°C, until the remaining chlorine gas escapes, cool and add nicotinic acid N-oxide in batches, and heat the mixed solution. The reaction was carried out at 100-105°C for 1-1.5 h, and the reaction mixture was stirred for 30 min after the reaction mixture was transparent, and phosphorus oxychloride was removed under reduced pressure. The obtained residue was cooled to room temperature, and water was added to obtain the finished product of 2-chloronicotinic acid.

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]
山东德信精细化工有限公司18553366272
INTATRADE GmbH+49 3493/605464 · [email protected]

関連反応

434 件

関連ノート

読み込み中…