Basic information
- CAS
60207-93-4- Standard SMILES
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1- InChIKey
DWRKFAJEBUWTQM-UHFFFAOYSA-N- Molecular formula
- C14H15Cl2N3O2
- Average molar mass
- 328.2 g/mol
- Monoisotopic mass
- 327.0541321
Names & identifiers
- Preferred name
- Etaconazole
- IUPAC
- 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
- English name
- ETACONAZOLE
- Molecular formula
- C14H15Cl2N3O2
- Molecular weight
- 328.19
Names & synonyms
Etaconazole60207-93-4SonaxCGA 64251DTXSID20419133MT15AE9VGCGA-642511-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole1-((2-(2,4-Dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazoleCHEBI:4874DTXCID00219131-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
Show more names
C11293vangardcga64251Etaconazole 0C13215000 EtaconazolePicoxystrobin Impurity 9
1H-1,2,4-Triazole, 1-((2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1-((2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1,2,4-triazoleRefChem:591345262-107-0630-449-3EtaconazolBenit
Database identifiers
- CAS
60207-93-4- PubChem CID
- 91673
- DTXSID
DTXSID2041913- ChEMBL
CHEMBL270271- ChEBI
CHEBI:4874- UNII
- 3MT15AE9VG
- EC Number
- 262-107-0
- Nikkaji
- J18.154D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 49.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 363
Experimental & physicochemical properties
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]
Physicochemical properties
- Melting point
- 75 · 75-93℃
- Boiling point
- 470.2 · 470.2±55.0 °C(Predicted)
- Density
- 1.5146 · 1.5146 (rough estimate)
- refractive index
- 1.607 · 1.6070 (estimate)
- storage temp.
- -20 °C · -20°C
- pka
- 2.94 · 2.94±0.12(Predicted)
- Henry's Law Constant
- 7.9 · 7.9×103 mol/(m3Pa) at 25℃, MacBean (2012)
- Major Application
- agricultureenvironmental
- 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
- FDA UNII
- 3 MT15AE9VG · 3MT15AE9VG
- EPA Substance Registry System
- Etaconazole (60207-93-4)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 411 · H411
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- WGK Germany
- 3 · WGK 3
- HS Code
- 29349990 · 29349990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
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.
Hazard information
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
Hazard Classes and CategoriesAquatic Chronic 2 (87.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- WGK 3
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H411
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
UsesEtaconazol is a pesticide and fungicide.
Upstream & downstream products
Upstream raw materials
Suppliers18 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海毕楷科技有限公司18516304666
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
南通市苏北化工原料有限公司0513-85290972 18762756250 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
上海安谱实验科技股份有限公司18502138905 · [email protected]
上海杰股生物科技有限公司021-51698675 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
亚索试剂400-873-6778 18660992876 · [email protected]
南通众合化工新材料有限公司0513-85666561 15950816326 · [email protected]
Additional notes
DefinitionChEBI: 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.
Related reactions
2 records
Compound notes
Loading…