CAS 13602-12-5 4-Pyridinecarboxylic acid, 1-oxide (HCID 26130)

概要

Isonicotinic acid N-oxide is a member of pyridines and an aromatic carboxylic acid.

名称と識別子

優先名称: 4-Pyridinecarboxylic acid, 1-oxide
IUPAC: 1-oxidopyridin-1-ium-4-carboxylic acid
現地名: イソニコチン酸N-オキシド
英語名: Pyridine-4-carboxylic acid N-oxide
分子式: C6H5NO3
分子量: 139.11

名称と別名

4-Pyridinecarboxylic acid 1-oxide4-Pyridinecarboxylic acid, 1-oxidePyridin-N-oxide-4-carboxylic acidEINECS 237-086-6NSC 63044DTXSID6065557RefChem:526632DTXCID5034355237-086-613602-12-5ISONICOTINIC ACID N-OXIDEPyridine-4-carboxylic Acid N-Oxide

名称をさらに表示

イソニコチン酸N-オキシド4-ピリジンカルボン酸1-オキシドイソニコチン酸1-オキシドピリジン-4-カルボン酸1-オキシド4-カルボキシピリジン1-オキシドイソニコチン酸 N-オキシドピリジン-4-カルボン酸 N-オキシドイソニコチン酸N-オキシド, 99%RARECHEM AL BO 1255Tuobisite Impurity 114-Carboxypyridine N-oxideisonicotinic-N-oxide acidIsonicotinicAcidN-Oxide>Isonicotinic acid N-oxide,99%Isonicotinic acid N-oxide 99%

4-Carboxypyridine 1-oxide4-carboxypyridin-1-ium-1-olateIsonicotinic acid 1-oxide1-oxidopyridin-1-ium-4-carboxylic acidC6H5NO3MFCD000062091-hydroxypyridine-4-carboxylic acid4-Carboxypyridine1-oxide

データベース識別子

CAS: 13602-12-5
PubChem CID: 26130
DTXSID: DTXSID6065557
ChEBI: CHEBI:169994
EC Number: 237-086-6
Nikkaji: J277.953F、J3.328.514K

物性

構造計算による物性

XLogP: -0.6
極性表面積: 62.8 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: 129

物理化学的性質

融点: 270 · 270-271 °C(lit.)
沸点: 255.04 °C · 255.04°C (rough estimate)
比重(密度): 1.4429 · 1.4429 (rough estimate)
屈折率: 1.5423 · 1.5423 (estimate)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 3.66 · 3.66±0.10(Predicted)
外見: powder to crystal
色: White to Light yellow to Light red
BRN: 119571 · 119571
InChI: InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)
InChIKey: QCWTWMJMLSKQCJ-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C(C(O)=O)C=1
LogP: -1.52 · -1.520 (est)
CAS データベース: 13602 · 13602-12-5(CAS DataBase Reference)
EPAの化学物質情報: 4 · 4-Pyridinecarboxylic acid 1-oxide (13602-12-5)

化学的性質

化学的特性white to beige or yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 32.8% (22 of 67) of reports.

Warning

H315 (67.2%): 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 67 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

Regulatory InformationIsonicotinic Acid-N-Oxide: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (67.2%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

General Manufacturing Information4-Pyridinecarboxylic acid, 1-oxide: ACTIVE

応用分野 · 2 件

使用Isonicotinic acid N-oxide was used in the synthesis of three-dimensional coordination polymers based on inorganic lanthanide(II) sulfate skeletons.

一般的な説明Isonicotinic acid N-oxide interacts with 3d metal(II) perchlorates in ethanol-triethyl orthoformate leading to partial substitution of perchlorate with isonicotinate-N-oxide anionic groups. It reacts with AgClO4 or AgBF4 to yield distinct crystalline products. It forms polymeric lanthanide(III) complexes.