2,4-디클로로벤질 알코올
2,4-Dichlorobenzyl alcohol
기본 정보
- CAS
12041-76-8- 표준 SMILES
OCc1ccc(Cl)cc1Cl- InChIKey
DBHODFSFBXJZNY-UHFFFAOYSA-N- 분자식
- C7H6Cl2O
- 평균 분자량
- 177.02 g/mol
- 단동위원소 질량
- 175.9795702
개요
2,4-dichlorobenzyl alcohol is 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.
이름 및 식별자
- 우선 이름
- 2,4-Dichlorobenzyl alcohol
- IUPAC
- (2,4-dichlorophenyl)methanol
- 현지명
- 2,4-디클로로벤질 알코올
- 영어명
- 2,4-Dichlorobenzyl alcohol
- 분자식
- C7H6Cl2O
- 분자량
- 177.03
이름 및 동의어
2,4-Dichlorobenzyl alcohol1777-82-8(2,4-Dichlorophenyl)methanolDybenalDichlorobenzyl alcoholRapidosept2,4-DichlorobenzenemethanolBenzyl alcohol, 2,4-dichloro-NSC-15635DTXSID9041362CHEBI:482201NKX3648J9
이름 더 보기
2,4-디클로로벤질알코올2,4-dichloro-benzylalcohobenzylalcohol,2,4-dichloro-4-Dichlorobenzyl alcoholMyacidemyacidespDYBENAL(R)RARECHEM AL BD 00192,4-Dichlorobenzyl a
DTXCID7021362RefChem:133037DTXCID2075346217-210-5DichlorobenzenemethanolDTXSID40152855Myacide SPBenzenemethanol, 2,4-dichloro-
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 108
실험 및 물리화학적 성질
Drugs
Pharmaceuticals
Pharmaceuticals -> Listed in ZINC15
CosmeticsPreservative
SolubilitySlightly Soluble
Melting Point55-58 ºC
물리화학적 성질
- 녹는점
- 55 · 55-58 °C(lit.)
- 끓는 점
- 150 °C · 150 °C (25 mmHg)
- 밀도
- 1.297 · 1.2970 (rough estimate)
- 증기압
- 0.154 Pa · 0.154Pa at 25℃
- 굴절률
- 1.5756 · 1.5756 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 1 g/L · 1g/L
- 산도 계수 (pKa)
- 13.6 · 13.60±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- 흰색에서 황백색까지
- 수용성
- 물, 메탄올, 클로로포름에 용해됩니다.
- Merck
- 14 · 14,3060
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 0.2% (1 of 400) of reports.
Danger
H318 (31.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
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.
유해성 정보
Regulatory Information
Chemical: Benzenemethanol, 2,4-dichloro-
REACH registered substance: 2,4-dichlorobenzyl alcohol (EC: 217-210-5)
2,4-Dichlorobenzyl alcohol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzenemethanol, 2,4-dichloro-: Human health tier I assessment
Hazard Classes and CategoriesEye Dam. 1 (31.2%)
안전 데이터
- wgk
- 2
- rtecs
- DO0890000
- 독성
- mouse,LD50,oral,2300mg/kg (2300mg/kg),Cosmetics and Toiletries. Vol. 95(6), Pg. 59, 1980.
- HS 번호
- 29062900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25
- 기존화학 물질
- KE-10077
- 위험 참고 사항
- Irritant
- Hazard Classifications
화학 및 산업
약리 정보
ATC Code
R - Respiratory system
QR - Respiratory system
Protein BindingThis pharmacokinetic property has not been fully studied.
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.
Biological Half-LifeThis pharmacokinetic property has not been fully studied.
Metabolism/MetabolitesDichlorobenzyl alcohol is metabolized in the liver to form hippuric acid.
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.
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