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104397-80-0 molecular structure
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2-(2,4,6-trimethoxyphenyl)acetic acid

ChemBase ID: 152696
Molecular Formular: C11H14O5
Molecular Mass: 226.22586
Monoisotopic Mass: 226.08412355
SMILES and InChIs

SMILES:
COc1cc(c(c(c1)OC)CC(=O)O)OC
Canonical SMILES:
COc1cc(OC)cc(c1CC(=O)O)OC
InChI:
InChI=1S/C11H14O5/c1-14-7-4-9(15-2)8(6-11(12)13)10(5-7)16-3/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey:
XVJDJIVBWDQELV-UHFFFAOYSA-N

Cite this record

CBID:152696 http://www.chembase.cn/molecule-152696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4,6-trimethoxyphenyl)acetic acid
IUPAC Traditional name
(2,4,6-trimethoxyphenyl)acetic acid
Synonyms
2,4,6-Trimethoxyphenylacetic acid
2,4,6-三甲氧基苯乙酸
CAS Number
104397-80-0
MDL Number
MFCD00016821
Beilstein Number
3319447
PubChem SID
24889627
162246839
PubChem CID
5243473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
92188 external link Add to cart Please log in.
Data Source Data ID
PubChem 5243473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6549158  H Acceptors
H Donor LogD (pH = 5.5) -0.70437354 
LogD (pH = 7.4) -2.185098  Log P 1.1379803 
Molar Refractivity 56.7552 cm3 Polarizability 22.144196 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
182-185 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C11H14O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 92188 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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