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480994-56-7 molecular structure
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2-(4-formylphenoxy)-2-phenylacetic acid

ChemBase ID: 41762
Molecular Formular: C15H12O4
Molecular Mass: 256.25338
Monoisotopic Mass: 256.07355886
SMILES and InChIs

SMILES:
C(C(=O)O)(Oc1ccc(C=O)cc1)c1ccccc1
Canonical SMILES:
O=Cc1ccc(cc1)OC(c1ccccc1)C(=O)O
InChI:
InChI=1S/C15H12O4/c16-10-11-6-8-13(9-7-11)19-14(15(17)18)12-4-2-1-3-5-12/h1-10,14H,(H,17,18)
InChIKey:
KFWOTZCJKPDGPJ-UHFFFAOYSA-N

Cite this record

CBID:41762 http://www.chembase.cn/molecule-41762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-formylphenoxy)-2-phenylacetic acid
IUPAC Traditional name
4-formylphenoxy(phenyl)acetic acid
Synonyms
2-(4-Formylphenoxy)-2-phenylacetic acid
4-[Carboxy(phenyl)methoxy]benzaldehyde
2-(4-Formylphenoxy)-2-phenylethanoic acid
(4-Formylphenoxy)(phenyl)acetic acid
CAS Number
480994-56-7
MDL Number
MFCD06411625
PubChem SID
162046525
PubChem CID
2764105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3578827  H Acceptors
H Donor LogD (pH = 5.5) 0.8146981 
LogD (pH = 7.4) -0.47069204  Log P 2.9424896 
Molar Refractivity 69.5477 cm3 Polarizability 26.685505 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
157 - 159 °C expand Show data source
157-159°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon 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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