4-사이클로레조시놀
4-Chlororesorcinol
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기본 정보
- CAS
95-88-5- 표준 SMILES
Oc1ccc(Cl)c(O)c1- InChIKey
JQVAPEJNIZULEK-UHFFFAOYSA-N- 분자식
- C6H5ClO2
- 평균 분자량
- 144.55 g/mol
- 단동위원소 질량
- 143.99780708
이름 및 식별자
- 우선 이름
- 4-Chlororesorcinol
- IUPAC
- 4-chlorobenzene-1,3-diol
- 현지명
- 4-사이클로레조시놀
- 영어명
- 4-Chlororesorcinol
- 분자식
- C6H5ClO2
- 분자량
- 144.56
이름 및 동의어
4-Chlororesorcinol95-88-54-chlorobenzene-1,3-diol4-Chlororesorcinp-Chlororesorcinol1,3-Benzenediol, 4-chloro-2,4-Dihydroxychlorobenzene4-Chloro-1,3-dihydroxybenzene4-Chloro-1,3-benzenediol6-ChlororesorcinolResorcinol, 4-chloro-1,3-Dihydroxy-4-chlorobenzene
이름 더 보기
4-사이클로레조시놀4-클로로레조시놀4-클로로레소르시놀Chlororesorcinol4-CHLORO RESRCINOLMonochlororesorcinol4- chlorineResorcinolc.i.76510ororesorcinoL4-CHLOROESORCINOL
C.I. 76510MFCD000022734-chlororesorcineBRN 20428641-Chloro-2,4-dihydroxybenzeneCI 76510AI3-03873WLN: QR CQ DG
데이터베이스 식별자
- CAS
95-88-5- PubChem CID
- 1731
- DTXSID
DTXSID8052643- UNII
- 87045U29QJ
- EC Number
- 202-462-0
- Nikkaji
- J54.290C
물성
구조 계산 물성보충 중
- XLogP
- 2.1
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 97.1
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Phenols
Cosmetics
Cosmetic ingredients (4-Chlororesorcinol) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
LogP1.8
Vapor Pressure0.0012 [mmHg]
Physical DescriptionBeige-brown solid; [EC: SCCS - Opinion] Light beige granular powder with a mild phenolic odor; [Jos. H. Lowenstein and Sons MSDS]
Collision Cross Section122.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8052643]
물리화학적 성질
- 녹는점
- 106 · 106-108 °C (lit.)
- 끓는 점
- 147 °C/18 · 147 °C/18 mmHg (lit.)
- 밀도
- 1.2558 · 1.2558 (rough estimate)
- 증기압
- 0.16 Pa · 0.16Pa at 25℃
- 굴절률
- 1.462 · 1.4620 (estimate)
- 인화점
- 146 · 146-148°C/18mm
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1% (1 of 103) of reports.
Danger
H302 (91.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 103 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
유해성 정보
Regulatory Information
Chemical: 1,3-Benzenediol, 4-chloro-
TP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.
Status: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21391
4-Chlororesorcinol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,3-Benzenediol, 4-chloro-: Human health tier II assessment
Hazards Summary
A skin irritant in rabbits; Corrosive to rabbit eye; Considered a moderate skin sensitizer, based on local lymph node assay (LLNA) of mice; Hematotoxicity observed in 90-day oral study of rats; No evidence of developmental toxicity or teratogenicity in rats at doses up to 200 mg/kg/day; [EC: SCCS - Opinion] A severe skin irritant that may cause burns on prolonged contact; Corrosive to eyes; May cause skin sensitization; Harmful by ingestion; [Jos. H. Lowenstein and Sons MSDS] See Resorcinol.
Hazard Classes and Categories
Acute Tox. 4 (91.3%)
Acute toxicity (ingestion) - category 4
화학 및 산업
용도 및 제조
Uses
CIR ingredient: 4-Chlororesorcinol
Used as a coupler in oxidative hair dyes; [EC: SCCS - Opinion]
Dressing Hair [Category: Other]
Household ProductsInformation on 9 consumer products that contain 4-Chlororesorcinol in the following categories is provided:
Use ClassificationCosmetics -> Hair dyeing
General Manufacturing Information1,3-Benzenediol, 4-chloro-: ACTIVE
응용 분야
개요4-Chlororesorcinol is a relatively safe hair dye agent, exhibiting no embryotoxicity, reproductive toxicity, teratogenic effects, or carcinogenic effects. This ingredient is typically used at concentrations below 1% and is present in over 30 hair dye products. Furthermore, the CIR Expert Panel has concluded that the use of 4-Chlororesorcinol in current hair dye formulations is safe. Furthermore, it may serve as an analytical reagent, functioning as a coupling agent in oxidation coupling reactions to determine the p-aminophenol (p-Amp) content in paracetamol, as well as the concentration of benzocaine (BENZ) and its preparations (ear drops).
용도4-Chlororesorcinol is a halogenated phenol that can be used as hair dye formulation. It can also be used in the synthesis of series of six coumarin compounds carrying halogen and trifluoromethyl, having antifungal activities.
제조 방법
4-Chlororesorcinol is synthesized by reacting resorcinol with dichlorosulfuryl. Resorcinol and diethyl ether were mixed, heated to reflux with stirring, and dichlorosulfuryl was slowly added dropwise. The temperature was then raised to 60°C for 1 h. After recovery of ether, atmospheric distillation is carried out, the distillate is subjected to vacuum distillation again, and the 131°C (0.8-0.93kPa) or 160-164°C (4.0kPa) fractions are collected to obtain the finished 4-chlororesorcinol.
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