4-Phenoxyphenol (HCID 13254)

개요

4-phenoxyphenol is a phenoxyphenol.

이름 및 식별자

우선 이름: 4-Phenoxyphenol
IUPAC: 4-phenoxyphenol
현지명: 4-페녹시페놀
영어명: 4-Phenoxyphenol
분자식: C12H10O2
분자량: 186.21

이름 및 동의어

4-PHENOXYPHENOL831-82-3p-Phenoxyphenol4-Hydroxydiphenyl etherp-Hydroxydiphenyl etherPhenol, 4-phenoxy-Phenol, p-phenoxy-DTXSID2022127D83R742GJRCHEBI:39264NSC-25027DTXCID802127

이름 더 보기

4-페녹시페놀POPPHENOXYPHENOLAKOS BC-07064-phenoxy-phenoPARA-PHENOXYPHENOL

RefChem:858164212-611-1Hydroquinone monophenyl etherBIF-444-(phenyloxy)phenol4-phenoxy-phenolMFCD00002331STR06800

데이터베이스 식별자

CAS: 831-82-3
PubChem CID: 13254
DTXSID: DTXSID2022127
ChEMBL: CHEMBL224318
ChEBI: CHEBI:39264
UNII: D83R742GJR
EC Number: 212-611-1
Nikkaji: J94.839J

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 156

실험 및 물리화학적 성질

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section145.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2022127]

물리화학적 성질

녹는점: 80 · 80-84 °C (lit.)
끓는 점: 177 · 177-180°C (11 mmHg)
밀도: 1.1032 · 1.1032 (rough estimate)
증기압: 0.01 · 0.01-0.121Pa at 25℃
굴절률: 1.601 · 1.6010 (estimate)
인화점: 177 · 177-180°C/9mm
저장 조건: Inert atmosphere,Room Temperature
용해도: 0.1 g/mL, · 에 용해됨 톨루엔: 0.1 g/mL, 투명
물리적 상태: 고체
산도 계수 (pKa): 10.07 · 10.07±0.13(Predicted)
색상: 무색~연한 갈색
수용성: 불용성
BRN: 2047182 · 2047182
안정성: 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
InChI: 1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
InChIKey: ZSBDGXGICLIJGD-UHFFFAOYSA-N
SMILES: Oc1ccc(Oc2ccccc2)cc1
LogP: 3.38 · 3.38-3.4 at 25℃
NIST: 4 · 4-Phenoxyphenol(831-82-3)
EPA: p-Phenoxyphenol (831-82-3)

화학적 성질

beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (48.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 79 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 29-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27012

Phenol, 4-phenoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (48.1%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29095090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationPhenol, 4-phenoxy-: ACTIVE

응용 분야 · 1건

용도4-Phenoxyphenol is a porous organic material with dumbbell channels that appear throughout its structure. These channels can also host solvent molecules during crystal growth. 4-Phenoxyphenol is also part of a group of phenolic compounds that have potential apoptotic activity, which can be used in the development of new treatments for cancer therapy.