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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 140
実験および物理化学的性質
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)
- 外見
- 粉
- 色
- ホワイト~クリーム
- 臭い (Odor)
- Pungent odor
- BRN
- 119023 · 119023
- InChI
- InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
- InChIKey
- IBRSSZOHCGUTHI-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC=CC=C1C(O)=O
- LogP
- 0.988 · 0.988
- CAS データベース
- 2942 · 2942-59-8(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Chloronicotinic acid (2942-59-8)
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
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
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
- safety_code
- 22-24/25-37/39-26-36
- 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
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
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.
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