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554-95-0 molecular structure
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benzene-1,3,5-tricarboxylic acid

ChemBase ID: 6236
Molecular Formular: C9H6O6
Molecular Mass: 210.14034
Monoisotopic Mass: 210.01643791
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O
InChI:
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKey:
QMKYBPDZANOJGF-UHFFFAOYSA-N

Cite this record

CBID:6236 http://www.chembase.cn/molecule-6236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,3,5-tricarboxylic acid
IUPAC Traditional name
trimesic acid
Synonyms
1,3,5-BENZENETRICARBOXYLIC ACID
BTC
H3BTC
TMA
Benzene-1,3,5-tricarboxylic acid
Trimesic acid
Trimesic acid
1,3,5-Benzenetricarboxylic acid
1,3,5-Benzenetricarboxylic Acid
TRIMESIC ACID
1,3,5-苯三羧酸
均苯三酸
1,3,5-苯三羧酸
CAS Number
554-95-0
EC Number
209-077-7
MDL Number
MFCD00002517
Beilstein Number
2053080
PubChem SID
160969661
24871843
99445103
24889614
PubChem CID
11138
CHEBI ID
46032
CHEMBL
77562
Chemspider ID
10665
DrugBank ID
DB08632
Wikipedia Title
Trimesic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.143383  H Acceptors
H Donor LogD (pH = 5.5) -4.0313435 
LogD (pH = 7.4) -8.595641  Log P 0.94599456 
Molar Refractivity 47.8266 cm3 Polarizability 17.576946 Å3
Polar Surface Area 111.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.87  LOG S -2.4 
Solubility (Water) 8.37e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 300°C expand Show data source
>300 °C(lit.) expand Show data source
374-376°C expand Show data source
Flash Point
328°C(622°F) expand Show data source
pKa
3.12, 3.89, 4.70 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
R36 R37 R38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.5% expand Show data source
Impurities
<5% acetic acid expand Show data source
Linear Formula
C6H3(CO2H)3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157058 external link
Crystalline
MP Biomedicals - 05213465 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB08632 external link
Drug information: experimental
Sigma Aldrich - 482749 external link
Packaging
100, 500 g in poly bottle
Protocols & Applications
Selected Applications of MOFs in Sustainable Energy Technologies
Metal Organic Framework Linkers Technology Spotlight

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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