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80018-50-4 molecular structure
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2-(3-ethoxy-4-hydroxyphenyl)acetic acid

ChemBase ID: 7492
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CC(=O)O)OCC)O
Canonical SMILES:
CCOc1cc(ccc1O)CC(=O)O
InChI:
InChI=1S/C10H12O4/c1-2-14-9-5-7(6-10(12)13)3-4-8(9)11/h3-5,11H,2,6H2,1H3,(H,12,13)
InChIKey:
QVXSHYZATYQYGE-UHFFFAOYSA-N

Cite this record

CBID:7492 http://www.chembase.cn/molecule-7492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-ethoxy-4-hydroxyphenyl)acetic acid
IUPAC Traditional name
(3-ethoxy-4-hydroxyphenyl)acetic acid
Synonyms
3-Ethoxy-4-hydroxyphenylacetic acid
CAS Number
80018-50-4
MDL Number
MFCD00016835
PubChem SID
160970799
PubChem CID
522729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
002539 external link Add to cart Please log in.
Data Source Data ID
PubChem 522729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8703885  H Acceptors
H Donor LogD (pH = 5.5) -0.12769856 
LogD (pH = 7.4) -1.7233269  Log P 1.5065655 
Molar Refractivity 50.5583 cm3 Polarizability 19.52731 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84-86°C 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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