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237412-04-3 molecular structure
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2-[4-(propan-2-yl)phenoxy]propanoic acid

ChemBase ID: 21744
Molecular Formular: C12H16O3
Molecular Mass: 208.25364
Monoisotopic Mass: 208.10994437
SMILES and InChIs

SMILES:
C(=O)(C(Oc1ccc(cc1)C(C)C)C)O
Canonical SMILES:
CC(C(=O)O)Oc1ccc(cc1)C(C)C
InChI:
InChI=1S/C12H16O3/c1-8(2)10-4-6-11(7-5-10)15-9(3)12(13)14/h4-9H,1-3H3,(H,13,14)
InChIKey:
JQGMFMWLOKZVBQ-UHFFFAOYSA-N

Cite this record

CBID:21744 http://www.chembase.cn/molecule-21744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(propan-2-yl)phenoxy]propanoic acid
IUPAC Traditional name
2-(4-isopropylphenoxy)propanoic acid
Synonyms
2-(4-Isopropylphenoxy)propanoic acid
CAS Number
237412-04-3
MDL Number
MFCD03422222
PubChem SID
160985051
PubChem CID
3252680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3252680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.061005  H Acceptors
H Donor LogD (pH = 5.5) 1.6563244 
LogD (pH = 7.4) -0.015709337  Log P 3.1073313 
Molar Refractivity 57.2905 cm3 Polarizability 22.486828 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.086 expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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