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MFCD00963955 molecular structure
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2-(4-methylphenoxymethyl)benzoic acid

ChemBase ID: 50292
Molecular Formular: C15H14O3
Molecular Mass: 242.26986
Monoisotopic Mass: 242.09429431
SMILES and InChIs

SMILES:
C(=O)(c1c(COc2ccc(cc2)C)cccc1)O
Canonical SMILES:
Cc1ccc(cc1)OCc1ccccc1C(=O)O
InChI:
InChI=1S/C15H14O3/c1-11-6-8-13(9-7-11)18-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKey:
WIXMNHDXMGVQOY-UHFFFAOYSA-N

Cite this record

CBID:50292 http://www.chembase.cn/molecule-50292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylphenoxymethyl)benzoic acid
IUPAC Traditional name
2-(4-methylphenoxymethyl)benzoic acid
Synonyms
2-[(4-Methylphenoxy)methyl]benzoic acid
MDL Number
MFCD00963955
PubChem SID
162055055
PubChem CID
3809662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053787 external link Add to cart Please log in.
Data Source Data ID
PubChem 3809662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 3.7121727 
H Acceptors H Donor
LogD (pH = 5.5) 1.9240055  LogD (pH = 7.4) 0.4105237 
Log P 3.711052  Molar Refractivity 69.4312 cm3
Polarizability 26.519936 Å3 Polar Surface Area 46.53 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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