4-クロロレソルシノール

4-Chlororesorcinol

HCID 1731CAS 95-88-5

基本情報

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

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

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols
Cosmetics · 2 件

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
化学的性質 · 1 件

化学的特性4-Chlororesorcinol is a colorless crystalline or off-white to light brown powder with a melting point of 89°C (or 106.5–107.5°C) and a boiling point of 259°C (147°C at 2.4 kPa). It dissolves in water, alcohol, ether, benzene, and carbon disulfide, sublimes readily, and turns blue-purple upon reaction with ferric chloride.

安全と法規制

GHS分類

GHS Classification · 6 件

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 · 4 件

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 · 1 件

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 · 2 件

Acute Tox. 4 (91.3%)

Acute toxicity (ingestion) - category 4

毒性情報

Adverse EffectsDermatotoxin - Skin burns.
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

安全データ

wgk
3
tsca
TSCA listed
rtecs
VH0450000
hs_code
29081000
risk_code
20/21/22-36/37/38-22
化審法
(3)-901

化学と産業

用途と製造

Uses · 3 件

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 · 3 件

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 · 2 件

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.

純化方法Crystallise it from boiling CCl4 (10g/L, charcoal) and dry it in air. [Beilstein 6 II 818.] IRRITANT.

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山东艾利特生物科技有限公司0539-18853986-090 13053958157 · [email protected]

補足説明

定義本品は、レゾルシン(*)の塩化物であり、次の化学式で表される。参照表示名称:レゾルシン

関連反応

106 件

関連ノート

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