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945-30-2 molecular structure
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2,5-diaminobenzene-1,4-dicarboxylic acid

ChemBase ID: 142911
Molecular Formular: C8H8N2O4
Molecular Mass: 196.16012
Monoisotopic Mass: 196.04840675
SMILES and InChIs

SMILES:
c1c(c(cc(c1N)C(=O)O)N)C(=O)O
Canonical SMILES:
OC(=O)c1cc(N)c(cc1N)C(=O)O
InChI:
InChI=1S/C8H8N2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,9-10H2,(H,11,12)(H,13,14)
InChIKey:
WIOZZYWDYUOMAY-UHFFFAOYSA-N

Cite this record

CBID:142911 http://www.chembase.cn/molecule-142911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-diaminobenzene-1,4-dicarboxylic acid
IUPAC Traditional name
2,5-diaminobenzene-1,4-dicarboxylic acid
Synonyms
H2DATA
2,5-Diaminoterephthalic acid
2,5-二氨基对苯二甲酸
CAS Number
945-30-2
MDL Number
MFCD00464161
PubChem SID
162237137
PubChem CID
816761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
717312 external link Add to cart Please log in.
Data Source Data ID
PubChem 816761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6099567  H Acceptors
H Donor LogD (pH = 5.5) -0.29024947 
LogD (pH = 7.4) -3.218996  Log P 0.9305597 
Molar Refractivity 49.9712 cm3 Polarizability 17.428492 Å3
Polar Surface Area 126.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
Melting Point
>300 °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
Purity
≥95% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C8H8N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 717312 external link
Packaging
500 mg in glass 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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