Fenpentadiol
Basic information
- CAS
15687-18-0- Standard SMILES
CC(C)(O)CC(C)(O)c1ccc(Cl)cc1- InChIKey
SNJDSTGQYRTZJT-UHFFFAOYSA-N- Molecular formula
- C12H17ClO2
- Average molar mass
- 228.71 g/mol
- Monoisotopic mass
- 228.0917075
Overview
Fenpentadiol is an organochlorine compound.
Names & identifiers
- Preferred name
- Fenpentadiol
- IUPAC
- 2-(4-chlorophenyl)-4-methylpentane-2,4-diol
- English name
- fenpentadiol
- Molecular formula
- C12H17ClO2
- Molecular weight
- 228.72
Names & synonyms
Fenpentadiol15687-18-0TredumfentredumFenpentadiolumRD 292RD-2922,4-Pentanediol, 2-(p-chlorophenyl)-4-methyl-BLO7300903DTXSID90230472-(4-Chlorophenyl)-4-methyl-2,4-pentanediolRefChem:140189
Show more names
Brn 2108769Einecs 239-782-5
DTXCID303047239-782-52-(4-chlorophenyl)-4-methylpentane-2,4-diol2-(p-Chlorophenyl)-4-methyl-2,4-pentanediolFempentadiolFenpentadiol [INN:DCF]Fempentadiol [INN-Spanish]Fenpentadiolum [INN-Latin]
Database identifiers
- CAS
15687-18-0- PubChem CID
- 85896
- DTXSID
DTXSID9023047- ChEMBL
CHEMBL2106273- ChEBI
CHEBI:134940- UNII
- BLO7300903
- EC Number
- 239-782-5
- Nikkaji
- J9.007G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 76.5 ℃ · 76.5℃
- Boiling point
- 327.37 °C · 327.37°C (rough estimate)
- Density
- 1.0946 · 1.0946 (rough estimate)
- refractive index
- 1.5434 · 1.5434 (estimate)
- pka
- 14.36 · 14.36±0.29(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7300903 · BLO7300903
- Toxicity
- 50 in · LD50 in male, female mice, rats (mg/kg): 940, 995, 1200, 1250 orally (Kriegel)
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
- Toxicity
- LD50 in male, female mice, rats (mg/kg): 940, 995, 1200, 1250 orally (Kriegel)
Chemistry & industry
Applications
Uses2-(4-chlorophenyl)-4-methylpentane-2,4-diol is a pharmaceutical drug with analgesic, antipyretic, and antihistaminic properties and can be used for preventative or early treatment of inflammatory syndromes.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Fenpentadiol is an organochlorine compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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