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4435-67-0 molecular structure
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2-[3,5-bis(carboxymethyl)phenyl]acetic acid

ChemBase ID: 152023
Molecular Formular: C12H12O6
Molecular Mass: 252.22008
Monoisotopic Mass: 252.0633881
SMILES and InChIs

SMILES:
c1c(cc(cc1CC(=O)O)CC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)Cc1cc(CC(=O)O)cc(c1)CC(=O)O
InChI:
InChI=1S/C12H12O6/c13-10(14)4-7-1-8(5-11(15)16)3-9(2-7)6-12(17)18/h1-3H,4-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKey:
AJEIBHNKBLRDNT-UHFFFAOYSA-N

Cite this record

CBID:152023 http://www.chembase.cn/molecule-152023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3,5-bis(carboxymethyl)phenyl]acetic acid
IUPAC Traditional name
[3,5-bis(carboxymethyl)phenyl]acetic acid
Synonyms
1,3,5-Tris(carboxymethyl)benzene
Benzene-1,3,5-triacetic acid
1,3,5-三(羧甲基)苯
均苯三乙酸
CAS Number
4435-67-0
MDL Number
MFCD03095533
Beilstein Number
9300288
PubChem SID
24850474
162246169
PubChem CID
348720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
17383 external link Add to cart Please log in.
Data Source Data ID
PubChem 348720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3857775  H Acceptors
H Donor LogD (pH = 5.5) -3.7252493 
LogD (pH = 7.4) -8.551199  Log P 0.8864907 
Molar Refractivity 59.9808 cm3 Polarizability 23.072094 Å3
Polar Surface Area 111.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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% (T) expand Show data source
Empirical Formula (Hill Notation)
C12H12O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 17383 external link
Other Notes
Building block and core molecule for generating diverse libraries in combinatorial chemistry1; preparation of giant propeller molecules2,3,4
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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