1,2,4-Benzenetriol (HCID 10787)

개요

Benzene-1,2,4-triol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite.

이름 및 식별자

우선 이름: 1,2,4-Benzenetriol
IUPAC: benzene-1,2,4-triol
현지명: 1,2,4-벤젠트리올
영어명: 1,2,4-Benzenetriol
분자식: C6H6O3
분자량: 126.11

이름 및 동의어

1,2,4-BENZENETRIOLBenzene-1,2,4-triol533-73-31,2,4-TrihydroxybenzeneHydroxyhydroquinoneHydroxyquinol4-HydroxycatecholDTXSID3040930IMEXINE OAM173O8B04RDNSC-2818CHEBI:16971

이름 더 보기

1,2,4-벤젠트리올1,2,4-트라이하이드록시벤젠1,2,4-BenzentrilPhloroglucinol Impurity 5HHQNSC 2818

RefChem:71511DTXCID1020930208-575-1Oxyhydroquinone2,5-DihydroxyphenolOxyhydrochinonHydroquinone, hydroxy-1,3,4-Trihydroxybenzene

데이터베이스 식별자

CAS: 533-73-3
PubChem CID: 10787
DTXSID: DTXSID3040930
ChEMBL: CHEMBL3092389
ChEBI: CHEBI:16971
UNII: 173O8B04RD
EC Number: 208-575-1
Nikkaji: J6.333I

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 60.7 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 94.3

실험 및 물리화학적 성질

Cosmetics · 2건

Cosmetic ingredients (1,2,4-Trihydroxybenzene) -> CIR (Cosmetic Ingredient Review)

Hair dyeing

물리화학적 성질

녹는점: 140 °C · 140 °C (subl.) (lit.)
끓는 점: 194.21 °C · 194.21°C (rough estimate)
밀도: 1.45 g/cm3 · 1.45 g/cm3 (20℃)
굴절률: 1.5627 · 1.5627 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(적게), 메탄올(약간)에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 9.58 · 9.58±0.10(Predicted)
색상: 2 O에서 · Et2O에서 플레이크로 형성
수용성: 자유롭게 용해되는
Merck: 14 · 14,1073
BRN: 2042863 · 2042863
안정성: 감광성, 수분 민감성
화장품 원료 기능: 머리 염색
InChI: 1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
InChIKey: GGNQRNBDZQJCCN-UHFFFAOYSA-N
SMILES: Oc1ccc(O)c(O)c1
NIST: 1 · 1,2,4-Benzenetriol(533-73-3)
EPA: 1 · 1,2,4-Benzenetriol (533-73-3)

화학적 성질

Gray powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (92.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (92.3%)

독성 정보

Toxicity Summary · 2건

The Expert Panel for Cosmetic Ingredient Safety concluded that 1,2,4-Trihydroxybenzene is safe for use as a hair dye ingredient in the present practices of use and concentration described in this safety assessment.

Safe for use in cosmetics, with qualifications

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DC4200000
독성: oms-hmn:lym 50 mmol/L CNREA8 45,2471,85
HS 번호: 2907 29 00
risk_code: 22-37/38-41-36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 26-39-36/37/39-22
기존화학 물질: KE-02670
위험 참고 사항: Irritant/Keep Cold/Air Sensitive
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesCIR ingredient: 1,2,4-Trihydroxybenzene

Use ClassificationCosmetics -> Hair dyeing

General Manufacturing Information1,2,4-Benzenetriol: ACTIVE

응용 분야 · 1건

일반 설명1,2,4-Benzenetriol is also known as hydroxyhydroquinone. It is an intermediary metabolite of benzene that is present in roasted coffee beans. It is mutagenic and it causes cleaving of DNA single strands by the generation of reactive oxygen species.