3-Phenylpyruvate
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Basic information
- CAS
122049-54-1- Standard SMILES
O=C([O-])C(=O)Cc1ccccc1- InChIKey
BTNMPGBKDVTSJY-UHFFFAOYSA-M- Molecular formula
- C9H7O3-
- Average molar mass
- 163.15 g/mol
- Monoisotopic mass
- 163.03951908
Names & identifiers
- Preferred name
- 3-Phenylpyruvate
- IUPAC
- 2-oxo-3-phenylpropanoate
- English name
- PHENYLPYRUVIC ACID SODIUM SALT MONOHYDRATE
- Molecular formula
- C9H9NaO4
- Molecular weight
- 204.16
Names & synonyms
3-PhenylpyruvateRefChem:9116172-oxo-3-phenylpropanoateketo-phenylpyruvatebenzylglyoxylateCHEBI:18005DTXSID30924063BTNMPGBKDVTSJY-UHFFFAOYSA-MBDBM50269985Q27102755CAS:122049-54-1Sodium phenylpyruvate 1-hydrate
Show more names
Sodium phenylpyruvate monohydrateBenzene sodium pyruvate monohydrateSodiuM 2-oxo-3-phenylpropanoate hydratePHENYLPYRUVIC ACID SODIUM SALT MONOHYDRATEPhenylpyruvic acid, sodium salt monohydrate,98%Benzenepropanoic acid, a-oxo-, sodium salt, hydrate(1:1:1)Benzenepropanoic acid, α-oxo-, sodium salt, hydrate (1:1:1)
Database identifiers
- CAS
122049-54-1、620-76-8- PubChem CID
- 4592697
- DTXSID
DTXSID30924063- ChEBI
CHEBI:18005
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- -1
- Complexity
- 175
Physicochemical properties
- Melting point
- 300 °C · >300°C
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Fine Powder
- color
- White
- Water Solubility
- Soluble in water.
- BRN
- 4770978 · 4770978
- InChI
- 1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1
- InChIKey
- BTNMPGBKDVTSJY-UHFFFAOYSA-M
- CAS DataBase Reference
- 122049 · 122049-54-1
- UNSPSC Code
- 12352107 · 12352107
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- Safety Statements
- 24 · 24/25-22
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
- hs_code
- 29183000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25-22
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
UsesSodium phenylpyruvate monohydrate is used as an organic chemical synthesis intermediate.
Related reactions
15 records
Compound notes
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