Basic information
- CAS
38083-17-9- Standard SMILES
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1- InChIKey
OWEGWHBOCFMBLP-UHFFFAOYSA-N- Molecular formula
- C15H17ClN2O2
- Average molar mass
- 292.76 g/mol
- Monoisotopic mass
- 292.09785546
Overview
1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a hemiaminal ether, a ketone, a member of imidazoles, an aromatic ether and a member of monochlorobenzenes.
Names & identifiers
- Preferred name
- Climbazole
- IUPAC
- 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
- English name
- Climbazole
- Molecular formula
- C15H17ClN2O2
- Molecular weight
- 292.76
Names & synonyms
Climbazole38083-17-9ClimbazolBaypivalCrinipan ADBaysanBAY-E 6975ClimbazolumDTXSID60465552-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-NSC-7598081-(p-Chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-2-butanone
Show more names
1-[(4-Chlorophenoxy)(tert-butylcarbonyl)Methyl]iMidazoleMEB-6401climbazobay-e6975Diadimefon
9N42CW7I54DTXCID4026555(RS)-1-(4-CHLOROPHENOXY)-1-IMIDAZOL-1-YL-3,3-DIMETHYLBUTAN-2-ONERefChem:577718CHEBI:83499253-775-41-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
Database identifiers
- CAS
38083-17-9- PubChem CID
- 37907
- DTXSID
DTXSID6046555- ChEMBL
CHEMBL1437764- ChEBI
CHEBI:83719- UNII
- 9N42CW7I54
- EC Number
- 253-775-4
- Nikkaji
- J19.421B
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 335
Experimental & physicochemical properties
CosmeticsPreservative
Human DrugsPharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 96 · 96-100°C
- Boiling point
- 447.5 · 447.5±40.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- vapor pressure
- 0.001 Pa · 0.001Pa at 25℃
- refractive index
- 1.54 · 1.54
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Insoluble in water
- pka
- 5.66 · 5.66±0.22(Predicted)
- form
- Solid
- color
- White to Almost white
- Water Solubility
- 58 mg/L · 58mg/L at 25℃
- BRN
- 618020 · 618020
- Major Application
- agricultureenvironmental
- Cosmetics Ingredients Functions
- ANTIMICROBIALPRESERVATIVEANTI-SEBORRHEIC
- InChI
- 1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
- InChIKey
- OWEGWHBOCFMBLP-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2
- LogP
- 3.83 at · 3.83 at 25℃
- CAS DataBase Reference
- 38083 · 38083-17-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 N42CW7I54 · 9N42CW7I54
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H410
- Precautionary statements
- 301 · P301+P312+P330
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,N
- Risk Statements
- 22 · 22-50/53
- Safety Statements
- 60 · 60-61
- RIDADR
- 3077 · UN 3077
- WGK Germany
- 3 · 3
- RTECS
- 7085000 · EL7085000
- HS Code
- 29332900 · 29332900
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 200) of reports.
Warning
H302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 200 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory Information
Chemical: 2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-
REACH registered substance: Climbazole (EC: 253-775-4)
2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.5%)
Acute toxicity - category 4
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- EL7085000
- ridadr
- UN 3077
- hs_code
- 29332900
- risk_code
- 22-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 60-61
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H410
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Uses & manufacturing
Use Classification
Pharmaceuticals -> Personal Care Products -> Antimycotics
Pharmaceuticals
Cosmetics -> Preservative
Applications
Description(±)-Climbazole is an imidazole antifungal agent. It inhibits the growth of C. albicans (MIC = 0.29 μg/ml), as well as clinical isolates of M. pachydermatis (MICs = M. furfur (MICs = in vitro. It also reduces the size of Malassezia populations on the skin of naturally infected dogs when used at a dose of 2% in shampoo. (±)-Climbazole (80 mg/kg) increases the levels of cytochrome P450 in rat liver. Formulations containing climbazole have been used in the treatment of dandruff.
UsesClimbazole is an imidazole antifungal agent that can provide anti-dandruff benefits when incorporated into a shampoo matrix. s assay and did not induce micronuclei in human lymphocytes.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether.
Related reactions
2 records
Compound notes
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