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732304-21-1 molecular structure
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benzene-1,2,3-tricarboxylic acid hydrate

ChemBase ID: 148553
Molecular Formular: C9H8O7
Molecular Mass: 228.15562
Monoisotopic Mass: 228.0270026
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(=O)O)C(=O)O)C(=O)O.O
Canonical SMILES:
OC(=O)c1c(cccc1C(=O)O)C(=O)O.O
InChI:
InChI=1S/C9H6O6.H2O/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;/h1-3H,(H,10,11)(H,12,13)(H,14,15);1H2
InChIKey:
DYDNZUYNRZENMU-UHFFFAOYSA-N

Cite this record

CBID:148553 http://www.chembase.cn/molecule-148553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,2,3-tricarboxylic acid hydrate
IUPAC Traditional name
hemimellitic acid hydrate
Synonyms
Hemimellitic acid
1,2,3-Benzenetricarboxylic acid hydrate
Hemimellitic acid dihydrate
1,2,3-Benzenetricarboxylic acid dihydrate
连苯三甲酸
1,2,3-苯三甲酸 水合物
1,2,3-苯三甲酸 二水合物
CAS Number
732304-21-1
36362-97-7
EC Number
209-317-0
MDL Number
MFCD00149097
MFCD00149096
Beilstein Number
2214816
PubChem SID
162242728
24891760
PubChem CID
16219028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2311928  H Acceptors
H Donor LogD (pH = 5.5) -3.712916 
LogD (pH = 7.4) -6.8189883  Log P 0.94599456 
Molar Refractivity 47.8266 cm3 Polarizability 17.582567 Å3
Polar Surface Area 111.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
190-192 °C (dec.)(lit.) expand Show data source
ca 191°C dec. 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 expand Show data source
26-37 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
98% expand Show data source
99% expand Show data source
Linear Formula
C6H3(CO2H)3·xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B4201 external link
Packaging
1 g in glass bottle
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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