基本情報
- 標準SMILES
OCc1ccc(Cl)cc1Cl- InChIKey
DBHODFSFBXJZNY-UHFFFAOYSA-N- 分子式
- C7H6Cl2O
- 平均分子量
- 177.02 g/mol
- 単同位体質量
- 175.9795702
名称と識別子
- 優先名称
- 2,4-Dichlorobenzyl alcohol
- IUPAC
- (2,4-dichlorophenyl)methanol
- 現地名
- 2,4-ジクロロベンジルアルコール
- 英語名
- 2,4-Dichlorobenzyl alcohol
- 分子式
- C7H6Cl2O
- 分子量
- 177.03
名称と別名
名称をさらに表示
データベース識別子
- CAS
12041-76-8、1777-82-8- PubChem CID
- 15684
- DTXSID
DTXSID9041362- ChEMBL
CHEMBL3184437- ChEBI
CHEBI:48220- UNII
- 1NKX3648J9
- EC Number
- 217-210-5
- Nikkaji
- J28.521H
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 108
実験および物理化学的性質
物理化学的性質
- 融点
- 55 · 55-58 °C(lit.)
- 沸点
- 150 °C · 150 °C (25 mmHg)
- 比重(密度)
- 1.297 · 1.2970 (rough estimate)
- 蒸気圧
- 0.154 Pa · 0.154Pa at 25℃
- 屈折率
- 1.5756 · 1.5756 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 1 g/リットル · 1g/リットル
- 酸解離定数(Pka)
- 13.6 · 13.60±0.10(Predicted)
- 外見
- Solid
- 色
- ホワイトからオフホワイト
- 水溶解度
- 水、メタノール、クロロホルムに可溶。
- Merck
- 14 · 14,3060
- BRN
- 1448652 · 1448652
- 化粧品成分の機能
- 防腐剤抗菌剤
- InChI
- 1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
- InChIKey
- DBHODFSFBXJZNY-UHFFFAOYSA-N
- SMILES
- OCc1ccc(Cl)cc1Cl
- LogP
- 2.8 at · 2.8 at 24℃
- CAS データベース
- 1777 · 1777-82-8(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2,4-Dichlorobenzenemethanol (1777-82-8)
化学的性質
化学的特性white to light yellow crystal powde
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (1 of 400) of reports.
Danger
H318 (31.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H332 (28.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H412 (96.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264+P265, P271, P273, P280, P304+P340, P305+P354+P338, P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 400 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 400 reports by companies.;There are 9 notifications provided by 399 of 400 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Benzenemethanol, 2,4-dichloro-
Status: Active Update: 13-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23988
2,4-Dichlorobenzyl alcohol: Does not have an individual approval but may be used under an appropriate group standard
法規制情報
Regulatory Information
Chemical: Benzenemethanol, 2,4-dichloro-
Status: Active Update: 13-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23988
2,4-Dichlorobenzyl alcohol: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 2
- rtecs
- DO0890000
- 毒性
- mouse,LD50,oral,2300mg/kg (2300mg/kg),Cosmetics and Toiletries. Vol. 95(6), Pg. 59, 1980.
- hs_code
- 29062900
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Hazard Classifications
- Acute Tox. 4 InhalationAquatic Chronic 3Eye Dam. 1
- ストレージクラス
- 13 - Non Combustible Solids
化学と産業
薬理情報
ATC Code
R - Respiratory system;R02 - Throat preparations;R02A - Throat preparations;R02AA - Antiseptics;R02AA03 - Dichlorobenzyl alcohol
QR - Respiratory system;QR02 - Throat preparations;QR02A - Throat preparations;QR02AA - Antiseptics;QR02AA03 - Dichlorobenzyl alcohol
Pharmacodynamics
In vitro studies with the combination of dichlorobenzyl alcohol and amylmetacresol have shown a virucidal against a number of viruses associated with the common cold which is observed by a reduction in the viral load. In clinical trials, administration of dichlorobenzyl alcohol lozenges has been shown to generate a reduced throat soreness and to provide pain relief and relief from difficulty in swallowing 5 minutes after administration. This effect can last for even 2 hours. The relief effect was shown to reach a steady-state after 45 minutes.
Mechanism of Action
The use of dichlorobenzyl alcohol has been related to its antibacterial, antiviral and local anesthetic properties. The local anesthetic action of dichlorobenzyl alcohol is thought to be due to a reduced sodium channel blockade. The antiseptic mechanism of action of dichlorobenzyl alcohol is not fully understood but it is thought to be related to a denaturation of external proteins and rearrangement of the tertiary structure proteins.
Absorption, Distribution and Excretion
Dichlorobenzyl alcohol is released almost immediately from its formulation and reaches peak concentration after 3-4 minutes. The concentration in saliva after 120 minutes represents about 50% of the administered dose.
In preclinical trials, dermal administration of dichlorobenzyl alcohol results in renal elimination of 90% of the administered dose. After metabolism, dichlorobenzyl alcohol is excreted in the urine.
This pharmacokinetic property has not been fully studied.
This pharmacokinetic property has not been fully studied.
用途と製造
応用分野
用途有機合成原料。
使用2,4-Dichlorobenzyl alcohol is an antiseptic found in commercially available throat lozenges. Also used deactivate Respiratory syncytial virus and SARS-Cov.
一般的な説明2,4-Dichlorobenzyl alcohol is a constituent of commercially available lozenges for acute sore throat caused by upper respiratory tract infections.
上流・下流製品情報
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has a role as an antiseptic drug. It is a member of benzyl alcohols and a dichlorobenzene.
関連反応
関連ノート
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