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265119-94-6 molecular structure
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2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetic acid

ChemBase ID: 17698
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
c12c(CC(O2)(C)C)cccc1OCC(=O)O
Canonical SMILES:
OC(=O)COc1cccc2c1OC(C2)(C)C
InChI:
InChI=1S/C12H14O4/c1-12(2)6-8-4-3-5-9(11(8)16-12)15-7-10(13)14/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKey:
BDCGKUGCTFTPLS-UHFFFAOYSA-N

Cite this record

CBID:17698 http://www.chembase.cn/molecule-17698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetic acid
IUPAC Traditional name
[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetic acid
Synonyms
(2,2-Dimethyl-2,3-dihydro-benzofuran-7-yloxy)-acetic acid
[(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetic acid
CAS Number
265119-94-6
MDL Number
MFCD03147402
PubChem SID
160981005
PubChem CID
2999879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2999879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.624019  H Acceptors
H Donor LogD (pH = 5.5) 7.4482313E-4 
LogD (pH = 7.4) -1.4615794  Log P 1.8729268 
Molar Refractivity 57.4356 cm3 Polarizability 22.470192 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111 - 113°C expand Show data source
Partition Coefficient
2.096 expand Show data source
Hydrophobicity(logP)
2.612 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
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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