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120-13-8 molecular structure
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2-(4-ethoxy-3-methoxyphenyl)acetic acid

ChemBase ID: 7359
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CC(=O)O)OC)OCC
Canonical SMILES:
CCOc1ccc(cc1OC)CC(=O)O
InChI:
InChI=1S/C11H14O4/c1-3-15-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)
InChIKey:
XVNXRPVJRCYHEW-UHFFFAOYSA-N

Cite this record

CBID:7359 http://www.chembase.cn/molecule-7359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethoxy-3-methoxyphenyl)acetic acid
IUPAC Traditional name
(4-ethoxy-3-methoxyphenyl)acetic acid
Synonyms
4-Ethoxy-3-methoxyphenylacetic acid
4-Ethoxy-3-methoxyphenylacetic acid
4-乙氧基-3-甲氧基苯乙酸
CAS Number
120-13-8
MDL Number
MFCD00016831
PubChem SID
160970666
PubChem CID
67112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9705005  H Acceptors
H Donor LogD (pH = 5.5) 0.11463578 
LogD (pH = 7.4) -1.5232855  Log P 1.6524595 
Molar Refractivity 55.0406 cm3 Polarizability 21.42693 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
122-124°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H14O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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