Basic information
- CAS
614-20-0- Standard SMILES
O=C(O)CC(=O)c1ccccc1- InChIKey
HXUIDZOMTRMIOE-UHFFFAOYSA-N- Molecular formula
- C9H8O3
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.04734412
Overview
3-oxo-3-phenylpropionic acid is a 3-oxo monocarboxylic acid. It is a conjugate acid of a 3-oxo-3-phenylpropionate.
Names & identifiers
- Preferred name
- Benzoylacetic acid
- IUPAC
- 3-oxo-3-phenylpropanoic acid
- English name
- PHENOXYACETIC ACID
- Molecular formula
- C9H8O3
- Molecular weight
- 164.16
Names & synonyms
3-oxo-3-phenylpropanoic acid614-20-0benzoylacetic acid3-Keto-3-phenylpropionic acidC0Z4E3K13KNSC-97769DTXSID70210316RefChem:916973DTXCID701328073-oxo-3-phenylpropionic acidMFCD03265387Benzoylacetate
Show more names
PHENYLOXYL ACETIC ACIDPHENYLIUM(R)PHENYLIUM(TM)AKOS BBS-00003724RARECHEM AL BO 0458PHENOXYETHANOIC ACIDPHENYL ETHER GLYCOLIC ACIDFEMA 2872benzoylaceticacid
3-Oxo-3-phenylpropanoicacidUNII-C0Z4E3K13KNSC 977692-carboxyacetophenoneSCHEMBL985403-oxo-3-phenyl-propanoic acid3-oxo-3-phenyl-propionic acidSCHEMBL1719854
Database identifiers
- CAS
614-20-0- PubChem CID
- 97045
- DTXSID
DTXSID70210316- ChEMBL
CHEMBL3546292- ChEBI
CHEBI:28759- UNII
- C0Z4E3K13K
- Nikkaji
- J79.740E
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Melting point
- 98 · 98-100 °C(lit.)
- Boiling point
- 349.1 · 349.1±25.0 °C(Predicted)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.76 · 2.76±0.32(Predicted)
- CAS DataBase Reference
- 614 · 614-20-0(CAS DataBase Reference)
- FDA UNII
- 0 Z4E3K13K · C0Z4E3K13K
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 2230000 · AJ2230000
Safety & regulation
Safety data
- wgk
- 3
- rtecs
- AJ2230000
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers51 total
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Additional notes
DefinitionChEBI: 3-oxo-3-phenylpropionic acid is a 3-oxo monocarboxylic acid. It is a conjugate acid of a 3-oxo-3-phenylpropionate.
Related reactions
18 records
Compound notes
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