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885949-44-0 molecular structure
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2-(4-acetylphenoxy)-2-phenylacetic acid

ChemBase ID: 41967
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
C(C(=O)O)(Oc1ccc(C(=O)C)cc1)c1ccccc1
Canonical SMILES:
OC(=O)C(c1ccccc1)Oc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C16H14O4/c1-11(17)12-7-9-14(10-8-12)20-15(16(18)19)13-5-3-2-4-6-13/h2-10,15H,1H3,(H,18,19)
InChIKey:
BMEHMYIRXJTQGE-UHFFFAOYSA-N

Cite this record

CBID:41967 http://www.chembase.cn/molecule-41967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-acetylphenoxy)-2-phenylacetic acid
IUPAC Traditional name
4-acetylphenoxy(phenyl)acetic acid
Synonyms
2-(4-Acetylphenoxy)-2-phenylacetic acid
CAS Number
885949-44-0
MDL Number
MFCD06411630
PubChem SID
162046730
PubChem CID
2764203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4347548  H Acceptors
H Donor LogD (pH = 5.5) 0.7333309 
LogD (pH = 7.4) -0.60623044  Log P 2.7876348 
Molar Refractivity 73.3665 cm3 Polarizability 28.522842 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96 - 99 °C expand Show data source
96-99°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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