4-페닐우라졸

4-Phenylurazole

HCID 85229CAS 15988-11-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1[nH][nH]c(=O)n1-c1ccccc1
InChIKey: GOSUFRDROXZXLN-UHFFFAOYSA-N
분자식: C8H7N3O2
평균 분자량: 177.16 g/mol
단동위원소 질량: 177.05382646

이름 및 식별자

우선 이름: 4-Phenylurazole
IUPAC: 4-phenyl-1,2,4-triazolidine-3,5-dione
현지명: 4-페닐우라졸
영어명: 4-Phenylurazole
분자식: C8H7N3O2
분자량: 177.16

이름 및 동의어

4-Phenylurazole15988-11-14-Phenyl-1,2,4-triazolidine-3,5-dione1,2,4-Triazolidine-3,5-dione, 4-phenyl-Bicarbamimide, N-phenyl-Urazole, 4-phenyl-9V4N9J1BIHEINECS 240-127-0NSC 93432DTXSID5065988NSC-93432GOSUFRDROXZXLN-UHFFFAOYSA-

이름 더 보기

4-페닐우라졸4-PhenylurazolAURORA KA-36474-phenyl urea yl4-Phenylurazole>4-PHENYLURAZOLE 99.0%4-Phenylurazole, 98+%Calcitriol Impurity 5

RefChem:526462DTXCID7035147240-127-0InChI=1/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)MFCD00005226SCHEMBL447261DS-24824-phenyl-1,2,4-triazolane-3,5-dione

데이터베이스 식별자

CAS: 15988-11-1
PubChem CID: 85229
DTXSID: DTXSID5065988
ChEMBL: CHEMBL224287
UNII: 9V4N9J1BIH
EC Number: 240-127-0
Nikkaji: J9.129D

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 61.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 220

실험 및 물리화학적 성질

Solubility17.2 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 207 · 207-209 °C (lit.)
끓는 점: 309.07 °C · 309.07°C (rough estimate)
밀도: 1.3393 · 1.3393 (rough estimate)
굴절률: 1.65 · 1.6500 (estimate)
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 5.43 · 5.43±0.30(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 163361 · 163361
InChI: InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKey: GOSUFRDROXZXLN-UHFFFAOYSA-N
SMILES: N1C(=O)N(C2=CC=CC=C2)C(=O)N1
NIST: 4 · 4-Phenylurazole(15988-11-1)
EPA: 1 · 1,2,4-Triazolidine-3,5-dione, 4-phenyl- (15988-11-1)

화학적 성질

white to light beige cryst. powder or granules

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory Information1,2,4-Triazolidine-3,5-dione, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29339990
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,2,4-Triazolidine-3,5-dione, 4-phenyl-: ACTIVE

응용 분야 · 3건

개요4-phenylurazole is a kind of laboratory chemicals used for the manufacturing of some substances. It can be used as the precursor to the Diels-Alder trapping agent, 4-phenyl-1, 2, 4-triazoline-3, 5-Dione. Its derivative, azo dyes, has wide applications in dyes industry. In the presence of phosgene, terephthaloyl chloride and epichlorohydrin, it can be polymerized to yield insoluble polymer.

용도Precursor to the Diels-Alder trapping agent, 4-phenyl-1,2,4-triazoline-3,5-dione.1,2,3

일반 설명4-Phenylurazole undergoes oxidation in the presence of NO2-N2O4 to yield 4-phenyl-1,2,4-trizoline-3,5-dione. It undergoes acetylation reaction with excess acetyl chloride in N,N-dimethylacetamide solution. It polymerizes in the presence of phosgene, terephthaloyl chloride and epichlorohydrin to yield insoluble polymer. It is precursor to the Diels-Alder trapping agent, 4-phenyl-1,2,4-triazoline-3,5-dione. This urazole was recently demonstrated in the traceless, chemoselective labeling of peptides and proteins through electrochemical tyrosine-click (e-Y-CLICK) chemistry.