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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 97.1
実験および物理化学的性質
Cosmetics
Cosmetic ingredients (4-Chlororesorcinol) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
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
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- 1000 g/l · >1000g/l
- 酸解離定数(Pka)
- 8.28 · 8.28±0.10(Predicted)
- 外見
- 粉
- 色
- ベージュ
- PH
- 3.8 · 3.8 (10g/l, H2O, 30℃)
- 水溶解度
- 溶ける
- BRN
- 2042864 · 2042864
- 安定性
- 安定。酸塩化物、酸無水物、酸化剤とは混和しません。
- 化粧品成分の機能
- ヘアカラーリング
- InChI
- 1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
- InChIKey
- JQVAPEJNIZULEK-UHFFFAOYSA-N
- SMILES
- Oc1ccc(Cl)c(O)c1
- LogP
- 0.895 at · 0.895 at 25℃
- CAS データベース
- 95 · 95-88-5(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,3-Benzenediol, 4-chloro-(95-88-5)
- EPAの化学物質情報
- 4 · 4-Chlororesorcinol (95-88-5)
化学的性質
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
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
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
毒性情報
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
- hazard_code
- Xn
- safety_code
- 26-36-22
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2Skin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
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]
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.
純化方法Crystallise it from boiling CCl4 (10g/L, charcoal) and dry it in air. [Beilstein 6 II 818.] IRRITANT.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
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
関連ノート
読み込み中…