이소니코니틱산 N-oxide

4-Pyridinecarboxylic acid, 1-oxide

HCID 26130CAS 13602-12-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cc[n+]([O-])cc1
InChIKey: QCWTWMJMLSKQCJ-UHFFFAOYSA-N
분자식: C6H5NO3
평균 분자량: 139.11 g/mol
단동위원소 질량: 139.02694302

개요

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

이름 및 식별자

우선 이름: 4-Pyridinecarboxylic acid, 1-oxide
IUPAC: 1-oxidopyridin-1-ium-4-carboxylic acid
현지명: 이소니코니틱산 N-oxide
영어명: Pyridine-4-carboxylic acid N-oxide
분자식: C6H5NO3
분자량: 139.11

이름 및 동의어

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

이름 더 보기

이소니코니틱산N-oxide아이소니코틴산 n-옥사이드RARECHEM 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.6
극성 표면적: 62.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 129

물리화학적 성질

녹는점: 270 · 270-271 °C(lit.)
끓는 점: 255.04 °C · 255.04°C (rough estimate)
밀도: 1.4429 · 1.4429 (rough estimate)
굴절률: 1.5423 · 1.5423 (estimate)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 3.66 · 3.66±0.10(Predicted)
물리적 상태: powder to crystal
색상: 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)
EPA: 4 · 4-Pyridinecarboxylic acid 1-oxide (13602-12-5)

화학적 성질

white to beige or yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

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

일반 설명Isonicotinic 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.