4-피콜린 N-옥사이드

4-Picoline N-oxide

HCID 13857

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1003-67-4
표준 SMILES: Cc1cc[n+]([O-])cc1
InChIKey: IWYYIZOHWPCALJ-UHFFFAOYSA-N
분자식: C6H7NO
평균 분자량: 109.13 g/mol
단동위원소 질량: 109.05276384

이름 및 식별자

우선 이름: 4-Picoline N-oxide
IUPAC: 4-methyl-1-oxidopyridin-1-ium
현지명: 4-피콜린 N-옥사이드
영어명: 4-Picoline-N-oxide
분자식: C6H7NO
분자량: 109.13

이름 및 동의어

4-Picoline N-oxide4-Methylpyridine N-oxide4-Methylpyridine 1-oxidePyridine, 4-methyl-, 1-oxide4-Picoline 1-oxideUNII-QIY3009LEHNSC 5086EINECS 213-712-3QIY3009LEHAI3-60067NSC-50864-PICOLINE OXIDE

이름 더 보기

4-피콜린N-산화물4-피콜린N-옥사이드4-피콜린 N-산화물4-picoline-oxidePICOLINE-4-N-OXIDE4-PICOLINE-N-OXIDE4-Picoline, 1-oxidegama-Picoline-N-oxide4-Picoline-N-Oxide 4-gamma-Picoline 1-oxideGAMMA-PICOLINE N-OXIDE

4-METHYLPYRIDINE OXIDE.GAMMA.-PICOLINE OXIDEDTXSID80613934PicolineNoxide4Picoline 1oxide4Picoline, 1oxidegammaPicoline NoxidegammaPicoline 1oxide

데이터베이스 식별자

CAS: 1003-67-4
PubChem CID: 13857
DTXSID: DTXSID8061393
UNII: QIY3009LEH
EC Number: 213-712-3
Nikkaji: J31.406D

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 25.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 66.9

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Amine Oxides

Vapor Pressure0.05 [mmHg]

Physical DescriptionLight brown hygroscopic crystalline powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 182 · 182-185 °C(lit.)
끓는 점: 152 °C · 152°C 11mm
밀도: 1.1143 · 1.1143 (rough estimate)
굴절률: 1.518 · 1.5180 (estimate)
인화점: 149 °C · 149 °C
저장 조건: 2 °C · Store at +2°C to +8°C.
용해도: 1000 g/L · 1000g/L
산도 계수 (pKa): 1.38 · 1.38±0.10(Predicted)
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
수소이온지수(pH): 7 · >7 (H2O, 25℃)Aqueous solution
수용성: 녹는
BRN: 106329 · 106329
InChI: 1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey: IWYYIZOHWPCALJ-UHFFFAOYSA-N
SMILES: Cc1cc[n+]([O-])cc1
NIST: 4 · Pyridine, 4-methyl-, 1-oxide(1003-67-4)
EPA: 4 · Pyridine, 4-methyl-, 1-oxide (1003-67-4)

화학적 성질

ALMOST WHITE TO BROWN FINE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,242 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 4-Picoline.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: UT5800000
HS 번호: 29333999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
F 고인화성물질: 3
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationPyridine, 4-methyl-, 1-oxide: INACTIVE

응용 분야 · 1건

용도4-Picoline-N-oxide serves as a precursor for the synthesis of pyridine-4-ylmethyl acetate using acetic anhydride[1]. It functions as an external oxidant in ruthenium-catalyzed oxidative amidation of alkynes to primary and secondary amides[2][3]. The compound is employed as a ligand material in aqueous solutions with terbium or dysprosium chlorides[4].