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6270-23-1 molecular structure
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2-(2-methoxy-4-methylphenoxy)acetic acid

ChemBase ID: 17711
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C)OC)OCC(=O)O
Canonical SMILES:
COc1cc(C)ccc1OCC(=O)O
InChI:
InChI=1S/C10H12O4/c1-7-3-4-8(9(5-7)13-2)14-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey:
UKBBJABLUBELSL-UHFFFAOYSA-N

Cite this record

CBID:17711 http://www.chembase.cn/molecule-17711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methoxy-4-methylphenoxy)acetic acid
IUPAC Traditional name
2-methoxy-4-methylphenoxyacetic acid
Synonyms
(2-Methoxy-4-methyl-phenoxy)-acetic acid
(2-methoxy-4-methylphenoxy)acetic acid
CAS Number
6270-23-1
MDL Number
MFCD03986071
PubChem SID
160981018
PubChem CID
234326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 234326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.591253  H Acceptors
H Donor LogD (pH = 5.5) -0.2544866 
LogD (pH = 7.4) -1.696764  Log P 1.649308 
Molar Refractivity 50.1102 cm3 Polarizability 19.525318 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
118 - 120°C expand Show data source
Partition Coefficient
1.40774 expand Show data source
Hydrophobicity(logP)
1.588 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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