Home > Compound List > Compound details
611-73-4 molecular structure
click picture or here to close

2-oxo-2-phenylacetic acid

ChemBase ID: 2027
Molecular Formular: C8H6O3
Molecular Mass: 150.13144
Monoisotopic Mass: 150.03169405
SMILES and InChIs

SMILES:
OC(=O)C(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)C(=O)O
InChI:
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKey:
FAQJJMHZNSSFSM-UHFFFAOYSA-N

Cite this record

CBID:2027 http://www.chembase.cn/molecule-2027.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-phenylacetic acid
IUPAC Traditional name
benzoylformic acid
Synonyms
Benzoyl formate
Phenylglyoxalic acid
Phenylglyoxylate
Phenylglyoxylic acid
α-Oxophenylacetic acid
Benzoylformic acid
α-Oxobenzeneacetic Acid
2-Oxo-2-phenylacetic Acid
2-Oxo-2-phenylethanoic Acid
α-Ketophenylacetic Acid
NSC 28293
Benzoylformic Acid
Phenylglyoxylic acid
Triphenylsulfonium triflate
苯乙酮酸
苯甲酰甲酸
苯乙醛酸
苯基乙醛酸
CAS Number
611-73-4
66003-78-9
EC Number
210-278-7
MDL Number
MFCD00002575
Beilstein Number
606718
PubChem SID
46505242
160965482
24891579
24887333
PubChem CID
11915
24874589
Wikipedia Title
Triphenylsulfonium_triflate
Phenylglyoxylic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 2.6860857  H Acceptors
H Donor LogD (pH = 5.5) -1.2478681 
LogD (pH = 7.4) -2.0114946  Log P 1.4904875 
Molar Refractivity 38.2557 cm3 Polarizability 14.601039 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.16  LOG S -1.79 
Solubility (Water) 2.42e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
920 mg/mL at 0 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
DMSO expand Show data source
Methanol expand Show data source
methanol: soluble0.1 g/mL, clear expand Show data source
Apperance
colourless solid expand Show data source
Off-White to Pale Yellow Solid expand Show data source
pale yellow to pink expand Show data source
Melting Point
61-63°C expand Show data source
62-65 °C expand Show data source
62-65 °C(lit.) expand Show data source
62-67°C expand Show data source
64–66 °C expand Show data source
Boiling Point
147-151°C/12mm expand Show data source
84 °C/0.1 mmHg expand Show data source
Density
1.38 expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
DA1480000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-28.1-36 expand Show data source
26-28-36 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (T) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C6H5COCOOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209653 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB02279 external link
Drug information: experimental
Sigma Aldrich - B13055 external link
Packaging
25, 100 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 78610 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 78610.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle