4-(1,2,4-Triazol-1-yl)phenol

HCID 110064

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 68337-15-5
표준 SMILES: Oc1ccc(-n2cncn2)cc1
InChIKey: ZOPIBCDDKMAEII-UHFFFAOYSA-N
분자식: C8H7N3O
평균 분자량: 161.16 g/mol
단동위원소 질량: 161.05891184

개요

structure in first source

이름 및 식별자

우선 이름: 4-(1,2,4-Triazol-1-yl)phenol
IUPAC: 4-(1,2,4-triazol-1-yl)phenol
영어명: 4-(1,2,4-Triazol-1-yl)phenol
분자식: C8H7N3O
분자량: 161.16

이름 및 동의어

4-(1H-1,2,4-Triazol-1-yl)phenol68337-15-54-(1,2,4-Triazol-1-yl)phenolPhenol, 4-(1H-1,2,4-triazol-1-yl)-589ZAA9B6VDTXSID302184794-TRP compoundRefChem:510463DTXCID00140970269-845-2MFCD000030964-(1,2,4-triazolyl)phenol

이름 더 보기

LABOTEST-BB LT004409274'-(1H-1,2,4-Triazol-1-yl)phenol4-(1,2,4-Triazol-1-yl)phenol, 90%1-(4-HYDROXYPHENYL)1,2,4-TRIAZOLE4-(1,2,4-Triazol-1-yl)phenol, 98+%4'-(1H-1,2,4-Triazol-1-yl)phenol,98%

4-(1,2,4-triazol-1-yl)-phenol4-{[1,2,4]triazol-1-yl}phenolCCG-498374(1H-1,2,4-triazol-1-yl)phenolp-(1H-1,2,4-Triazol-1-yl) phenolSR-01000639267-11-(4-Hydroxyphenyl)-1,2,4-triazole1-(4-hydroxyphenyl)-1h-1,2,4-triazole

데이터베이스 식별자

CAS: 68337-15-5
PubChem CID: 110064
DTXSID: DTXSID30218479
ChEMBL: CHEMBL3805962
UNII: 589ZAA9B6V
EC Number: 269-845-2
Nikkaji: J267.410F

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 50.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 145

물리화학적 성질

녹는점: 254 · 254-257 °C
끓는 점: 287.45 °C · 287.45°C (rough estimate)
밀도: 1.2558 · 1.2558 (rough estimate)
굴절률: 1.65 · 1.6500 (estimate)
저장 조건: 2 · 2-8°C, stored under nitrogen
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 초음파처리)
물리적 상태: 고체
산도 계수 (pKa): 9.09 · 9.09±0.26(Predicted)
색상: 옅은 갈색에서 밝은 갈색까지
BRN: 608492 · 608492
InChI: 1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H
InChIKey: ZOPIBCDDKMAEII-UHFFFAOYSA-N
SMILES: Oc1ccc(cc1)-n2cncn2

화학적 성질

beige-brownish 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.