3-(4-Acetylphenyl) propionic acid
Basic information
- CAS
39105-51-6- Standard SMILES
CC(=O)c1ccc(CCC(=O)O)cc1- InChIKey
LALDELVQASOQTB-UHFFFAOYSA-N- Molecular formula
- C11H12O3
- Average molar mass
- 192.21 g/mol
- Monoisotopic mass
- 192.07864424
Names & identifiers
- Preferred name
- 3-(4-Acetylphenyl) propionic acid
- IUPAC
- 3-(4-acetylphenyl)propanoic acid
- English name
- 3-(4-Acetylphenyl)propanoic acid
- Molecular formula
- C11H12O3
- Molecular weight
- 192.21
Names & synonyms
39105-51-63-(4-acetylphenyl) propionic acidDTXSID90310302RefChem:274338DTXCID102614283-(4-acetylphenyl)propanoic acidMFCD193482263-(4-Acetylphenyl)propanoicacidNSC2250764-Acetylbenzenepropanoic acidSCHEMBL6786019Benzenepropanoic acid, 4-acetyl-
Show more names
LALDELVQASOQTB-UHFFFAOYSA-NNSC-225076BS-46594SY276794CS-0161237D80232F693152
Database identifiers
- CAS
39105-51-6- PubChem CID
- 312883
- DTXSID
DTXSID90310302- Nikkaji
- J2.123.011A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 120 °C · 120 °C(Solv: water (7732-18-5))
- Boiling point
- 366 · 366.0±25.0 °C(Predicted)
- Density
- 1.165 · 1.165±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.54 · 4.54±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
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-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Related reactions
1 records
Compound notes
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