기본 정보
- 표준 SMILES
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1- InChIKey
DWRKFAJEBUWTQM-UHFFFAOYSA-N- 분자식
- C14H15Cl2N3O2
- 평균 분자량
- 328.2 g/mol
- 단동위원소 질량
- 327.0541321
이름 및 식별자
- 우선 이름
- Etaconazole
- IUPAC
- 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
- 영어명
- ETACONAZOLE
- 분자식
- C14H15Cl2N3O2
- 분자량
- 328.19
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
60207-93-4- PubChem CID
- 91673
- DTXSID
DTXSID2041913- ChEMBL
CHEMBL270271- ChEBI
CHEBI:4874- UNII
- 3MT15AE9VG
- EC Number
- 262-107-0
- Nikkaji
- J18.154D
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 49.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 363
실험 및 물리화학적 성질
Kovats Retention Index
2210.5;2218.9
2261.6;2253.9
Collision Cross Section
175.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID2041913];174.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2041913];189.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2041913]
물리화학적 성질
- 녹는점
- 75 · 75-93℃
- 끓는 점
- 470.2 · 470.2±55.0 °C(Predicted)
- 밀도
- 1.5146 · 1.5146 (rough estimate)
- 굴절률
- 1.607 · 1.6070 (estimate)
- 저장 조건
- -20 °C · -20°C
- 산도 계수 (pKa)
- 2.94 · 2.94±0.12(Predicted)
- Henry's Law Constant
- 7.9 · 7.9×103 mol/(m3Pa) at 25℃, MacBean (2012)
- 주요 응용
- 농업환경
- InChI
- 1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
- InChIKey
- DWRKFAJEBUWTQM-UHFFFAOYSA-N
- SMILES
- CCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
- EPA
- Etaconazole (60207-93-4)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 9.4% (3 of 32) of reports.
H411 (87.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 32 reports by companies from 3 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 3 of 32 reports by companies.;There are 2 notifications provided by 29 of 32 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.
유해성 정보
Other Safety Information
IMAP assessments - 1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-: Human health tier I assessment;IMAP assessments - 1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-: Environment tier I assessment
안전 데이터
- wgk
- WGK 3
- HS 번호
- 29349990
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Etaconazol is a pesticide and fungicide.
상·하류 제품 정보
상류 원료
공급사18 곳
추가 설명
정의ChEBI: A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and ot er crops.
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