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117-34-0 molecular structure
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2,2-diphenylacetic acid

ChemBase ID: 3249
Molecular Formular: C14H12O2
Molecular Mass: 212.24388
Monoisotopic Mass: 212.08372962
SMILES and InChIs

SMILES:
C(=O)(C(c1ccccc1)c1ccccc1)O
Canonical SMILES:
OC(=O)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
InChIKey:
PYHXGXCGESYPCW-UHFFFAOYSA-N

Cite this record

CBID:3249 http://www.chembase.cn/molecule-3249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-diphenylacetic acid
IUPAC Traditional name
diphenylacetic acid
Synonyms
DIPHENYLETHANOIC ACID
2,2-diphenylacetic acid
Diphenylacetic acid
Diphenylacetic Acid
二苯乙酸
二苯基乙酸
CAS Number
117-34-0
EC Number
204-185-0
MDL Number
MFCD00004251
Beilstein Number
1910978
Merck Index
143316
PubChem SID
160966691
24893604
24866907
24888248
46507444
PubChem CID
8333

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.431473  H Acceptors
H Donor LogD (pH = 5.5) 2.1851664 
LogD (pH = 7.4) 0.4242419  Log P 3.2877843 
Molar Refractivity 62.0351 cm3 Polarizability 24.117142 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.79  LOG S -3.32 
Solubility (Water) 1.02e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-148 °C expand Show data source
146-148 °C expand Show data source
146-148°C expand Show data source
146-149 °C expand Show data source
147 - 149°C expand Show data source
147-149 °C(lit.) expand Show data source
Boiling Point
195°C/25mm expand Show data source
Hydrophobicity(logP)
2.762 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
AH2515000 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (T) expand Show data source
≥99.0% (T) expand Show data source
95% expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Linear Formula
(C6H5)2CHCO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157860 external link
Crystalline
MP Biomedicals - 05210286 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05204384 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB03588 external link
Drug information: experimental
Sigma Aldrich - D204307 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 43000 external link
Other Notes
Indicator used in the determination of the concentration of organolithium solutions1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Indicator for titration of organolithium reagents: J. Org. Chem., 41, 1879 (1976).
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PATENTS

PATENTS

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INTERNET

INTERNET

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