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156-06-9 molecular structure
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2-oxo-3-phenylpropanoic acid

ChemBase ID: 3521
Molecular Formular: C9H8O3
Molecular Mass: 164.15802
Monoisotopic Mass: 164.04734412
SMILES and InChIs

SMILES:
C(=O)(O)C(=O)Cc1ccccc1
Canonical SMILES:
O=C(C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKey:
BTNMPGBKDVTSJY-UHFFFAOYSA-N

Cite this record

CBID:3521 http://www.chembase.cn/molecule-3521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-3-phenylpropanoic acid
IUPAC Traditional name
3-phenylpyruvic acid
β-phenylpyruvate
phenylpyruvic acid
Synonyms
3-Phenylpyruvic Acid
2-Oxo-3-phenylpropanoic acid
2-Oxo-3-phenylpropionic acid
2-oxo-3-phenylpropanoic acid
Phenylpyruvate
3-Phenylpyruvic acid
Keto-phenylpyruvate
beta-Phenylpyruvic acid
Phenylpyruvic acid
Phenylpyruvic acid
PHENYLPYRUVIC ACID, REAG
苯基丙酮酸
2-氧代-3-苯基丙酸
3-苯基丙酮酸
苯丙酮酸
CAS Number
156-06-9
EC Number
205-847-1
MDL Number
MFCD00002589
Beilstein Number
2207312
PubChem SID
46506809
160966960
24857257
PubChem CID
997
FEMA ID
3892
Wikipedia Title
Phenylpyruvic_acid
Flavis Number
8.109

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.3328593  H Acceptors
H Donor LogD (pH = 5.5) -0.25144005 
LogD (pH = 7.4) -1.5187234  Log P 1.9002137 
Molar Refractivity 42.7116 cm3 Polarizability 16.456305 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.3  LOG S -2.25 
Solubility (Water) 9.32e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-154 °C expand Show data source
150-154 °C(lit.) expand Show data source
158 - 160°C expand Show data source
158-160 °C expand Show data source
ca 155°C dec. expand Show data source
Hydrophobicity(logP)
0.899 expand Show data source
Storage Warning
Light & Air Sensitive & Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (T) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2COCOOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217776 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB03884 external link
Drug information: experimental
Sigma Aldrich - P8126 external link
Caution
储存中可能发生降解,尤其在不干燥条件下。
Sigma Aldrich - 286958 external link
Packaging
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 286958.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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