4-Cyclohexyl-alpha-methylbenzeneacetic acid
Basic information
- CAS
24645-20-3- Standard SMILES
CC(C(=O)O)c1ccc(C2CCCCC2)cc1- InChIKey
YTUMWOBUZOYYJQ-UHFFFAOYSA-N- Molecular formula
- C15H20O2
- Average molar mass
- 232.32 g/mol
- Monoisotopic mass
- 232.14632988
Names & identifiers
- Preferred name
- 4-Cyclohexyl-alpha-methylbenzeneacetic acid
- IUPAC
- 2-(4-cyclohexylphenyl)propanoic acid
- English name
- hexaprofen
- Molecular formula
- C15H20O2
- Molecular weight
- 232.32
Names & synonyms
Hexaprofen24645-20-3HexaprofeneHexaprofenoHexaprofenump-Cyclohexylhydratropic acidBTS 136224-Cyclohexyl-alpha-methylbenzeneacetic acidH2F4OV65RNBTS-13622Benzeneacetic acid, 4-cyclohexyl-alpha-methyl-RefChem:146273
Show more names
UR-3362-(p-Cyclohexylphenyl)propionic acid4-Cyclohexyl-α-methylbenzeneacetic acidBenzeneacetic acid, 4-cyclohexyl-α-methyl-
DTXCID9015160412-(4'-cyclohexylphenyl)propionic acid246-379-8DTXSID9010309882-(4-cyclohexylphenyl)propanoic acidBTS 13622; CHPPAHexaprofene [INN-French]Hexaprofenum [INN-Latin]
Database identifiers
- CAS
24645-20-3- PubChem CID
- 71703
- ChEMBL
CHEMBL244138- UNII
- H2F4OV65RN
- EC Number
- 246-379-8
- Nikkaji
- J19.894C
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Melting point
- 109.8 · 109.8-111.3 °C
- Boiling point
- 377.1 · 377.1±11.0 °C(Predicted)
- Density
- 1.078 · 1.078±0.06 g/cm3(Predicted)
- form
- solid
- pka
- 4.43 · 4.43±0.10(Predicted)
- InChI
- 1S/C15H20O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,16,17)
- InChIKey
- YTUMWOBUZOYYJQ-UHFFFAOYSA-N
- SMILES
- OC(C(C1=CC=C(C2CCCCC2)C=C1)C)=O
- FDA UNII
- 2 F4OV65RN · H2F4OV65RN
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- Toxicity
- rat,LD50,oral,282mg/kg (282mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 1714, 1978.
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P391-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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