2-Chloro-4-(1-hydroxyoctadecyl)benzoic acid
Basic information
- CAS
111149-90-7- Standard SMILES
CCCCCCCCCCCCCCCCCC(O)c1ccc(C(=O)O)c(Cl)c1- InChIKey
SYCYJNHKNPPDAT-UHFFFAOYSA-N- Molecular formula
- C25H41ClO3
- Average molar mass
- 425 g/mol
- Monoisotopic mass
- 424.2744229
Names & identifiers
- Preferred name
- 2-Chloro-4-(1-hydroxyoctadecyl)benzoic acid
- IUPAC
- 2-chloro-4-(1-hydroxyoctadecyl)benzoic acid
- English name
- Declaben
- Molecular formula
- C25H41ClO3
- Molecular weight
- 425.04
Names & synonyms
LODELABENDeclaben111149-90-72-chloro-4-(1-hydroxyoctadecyl)benzoic acidLodelabenumSC-39026547O0VDK3ZDTXSID00912013(+-)-2-Chloro-4-(1-hydroxyoctadecyl)benzoic acidRefChem:909717DTXCID401341041LODELABEN [USAN]
Show more names
Lodelaben (SC-39026)Lodelabenum [inn-latin]
Benzoic acid, 2-chloro-4-(1-hydroxyoctadecyl)-AKOS040733610Benzoic acid, 2-chloro-4-(1-hydroxyoctadecyl)-, (racemic)-MS-27483HY-100240Q27261182BENZOIC ACID, 2-CHLORO-4-(1-HYDROXYOCTADECYL)-, (+/-)-Lodelaben [USAN:INN]
Database identifiers
- CAS
111149-90-7- PubChem CID
- 56557
- DTXSID
DTXSID00912013- ChEMBL
CHEMBL2105119- UNII
- 547O0VDK3Z
Properties
Computed structural properties
- XLogP
- 10.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 18
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 402
Physicochemical properties
- Boiling point
- 539.8 · 539.8±40.0 °C(Predicted)
- Density
- 1.038 · 1.038±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 3.09 · 3.09±0.25(Predicted)
- form
- Solid
- color
- White to off-white
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 547 O0VDK3Z · 547O0VDK3Z
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesAnti arthritic; emphysema therapy adjunct.
Suppliers
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Related reactions
1 records
Compound notes
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