4-クロロレソルシノール
4-Chlororesorcinol
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基本情報
- CAS
95-88-5- 標準SMILES
Oc1ccc(Cl)c(O)c1- InChIKey
JQVAPEJNIZULEK-UHFFFAOYSA-N- 分子式
- C6H5ClO2
- 平均分子量
- 144.55 g/mol
- 単同位体質量
- 143.99780708
名称と識別子
- 優先名称
- 4-Chlororesorcinol
- IUPAC
- 4-chlorobenzene-1,3-diol
- 現地名
- 4-クロロレソルシノール
- 英語名
- 4-Chlororesorcinol
- 分子式
- C6H5ClO2
- 分子量
- 144.56
名称と別名
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
名称をさらに表示
4-クロロレソルシノール1-クロロ-2,4-ジヒドロキシベンゼン4-クロロレゾルシノール4-クロロベンゼン-1,3-ジオール4-クロロレゾルシン4-クロロ-1,3-ベンゼンジオール4クロロレゾルシノ-ルクロロレゾルシノール4‐クロロレソルシノールChlororesorcinol4-CHLORO RESRCINOLMonochlororesorcinol4- chlorineResorcinolc.i.76510ororesorcinoL4-CHLOROESORCINOL
C.I. 76510MFCD000022734-chlororesorcineBRN 20428641-Chloro-2,4-dihydroxybenzeneCI 76510AI3-03873WLN: QR CQ DG
データベース識別子
- CAS
95-88-5- PubChem CID
- 1731
- DTXSID
DTXSID8052643- UNII
- 87045U29QJ
- EC Number
- 202-462-0
- Nikkaji
- J54.290C
物性
構造計算による物性補完中
- XLogP
- 2.1
- 極性表面積
- 40.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 97.1
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 106 · 106-108 °C (lit.)
- 沸点
- 147 °C/18 · 147 °C/18 mmHg (lit.)
- 比重(密度)
- 1.2558 · 1.2558 (rough estimate)
- 蒸気圧
- 0.16 Pa · 0.16Pa at 25℃
- 屈折率
- 1.462 · 1.4620 (estimate)
- 闪点
- 146 · 146-148°C/18mm
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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
危険有害性情報
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
化学と産業
用途と製造
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
応用分野
用途有機合成原料。
説明4-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).
使用4-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.
調製方法
製造方法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.
関連反応
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化合物ノート
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