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2088-24-6 molecular structure
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2-(3-methoxyphenoxy)acetic acid

ChemBase ID: 24809
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
C(=O)(COc1cc(OC)ccc1)O
Canonical SMILES:
COc1cccc(c1)OCC(=O)O
InChI:
InChI=1S/C9H10O4/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey:
AHDPQRIYMMZJTF-UHFFFAOYSA-N

Cite this record

CBID:24809 http://www.chembase.cn/molecule-24809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxyphenoxy)acetic acid
IUPAC Traditional name
M-methoxyphenoxyacetic acid
Synonyms
(3-Methoxyphenoxy)acetic acid
3-Methoxyphenoxyacetic acid
3-甲氧基苯氧基乙酸
CAS Number
2088-24-6
MDL Number
MFCD00014357
Beilstein Number
1876898
PubChem SID
160988116
PubChem CID
74969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 74969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.413074  H Acceptors
H Donor LogD (pH = 5.5) -0.9391801 
LogD (pH = 7.4) -2.2636871  Log P 1.1358865 
Molar Refractivity 45.069 cm3 Polarizability 17.76953 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
116-119°C expand Show data source
Partition Coefficient
1.36 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
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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