Basic information
- CAS
37693-01-9- Standard SMILES
CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1- InChIKey
HQVZOORKDNCGCK-UHFFFAOYSA-N- Molecular formula
- C21H26Cl2O
- Average molar mass
- 365.3 g/mol
- Monoisotopic mass
- 364.1360708
Overview
2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is a diarylmethane.
Names & identifiers
- Preferred name
- Clofoctol
- IUPAC
- 2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
- English name
- CLOFOCTOL
- Molecular formula
- C21H26Cl2O
- Molecular weight
- 365.34
Names & synonyms
clofoctol37693-01-9Octofene2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenolClofoctolumDTXSID5045889alpha-(2,4-Dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresolNSC-758389704083NI0RPhenol, 2-((2,4-dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)-DTXCID3025889Clofoctolo
Show more names
Gramplus13C6]-ClofoctolClofoctol, 10 mM in DMSO2-[2,4-DICHLOROBENZYL]-4-[1,1,3,3-TETRAMETHYLBUTYL]PHENOLα-[2,4-Dichlorophenyl]-4-[1,1,3,3-tetramethylbutyl]-o-cresol2-((2,4-dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)-pheno
2-((2,4-dichlorophenyl)methyl)-4-(2,4,4-trimethylpentan-2-yl)phenolPhenol, 2-[(2,4-dichlorophenyl)methyl]-4-(1,1,3,3-tetramethylbutyl)-RefChem:127045J01XX03253-632-6Clofoctol [INN]2-(2,4-dichlorobenzyl)-4-(2,4,4-trimethylpentan-2-yl)phenol2-((2,4-Dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)phenol
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 8.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 401
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section171.65 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 78 ° · 78°
- Boiling point
- 447.7 · 447.7±40.0 °C(Predicted)
- Density
- 1.127 · 1.127±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 100 · DMSO:100.0(Max Conc. mg/mL);273.72(Max Conc. mM)
- form
- Solid
- pka
- 10.09 · 10.09±0.45(Predicted)
- color
- White to off-white
- FDA UNII
- 704083 NI0R · 704083NI0R
- ATC code
- 1 XX03 · J01XX03
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- wgk
- 2
- rtecs
- SL0533000
- Toxicity
- LD50 orally in male rats: >4 g/kg (Debat)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
ATC Code
J - Antiinfectives for systemic use
QJ - Antiinfectives for systemic use
Applications
Usesantibacterial
UsesClofoctol is a bacteriostatic antibiotic used against gram-positive bacteria.
Suppliers40 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
ChemeGen 中国18818260767 · [email protected]
金瓯生物医药（南京）有限公司13000000000 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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