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5411-70-1 molecular structure
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tetrabromobenzene-1,4-dicarboxylic acid

ChemBase ID: 146840
Molecular Formular: C8H2Br4O4
Molecular Mass: 481.71508
Monoisotopic Mass: 477.66865654
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1Br)Br)C(=O)O)Br)Br)C(=O)O
Canonical SMILES:
OC(=O)c1c(Br)c(Br)c(c(c1Br)Br)C(=O)O
InChI:
InChI=1S/C8H2Br4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
InChIKey:
PNXPXUDJXYVOFM-UHFFFAOYSA-N

Cite this record

CBID:146840 http://www.chembase.cn/molecule-146840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrabromobenzene-1,4-dicarboxylic acid
IUPAC Traditional name
tetrabromobenzene-1,4-dicarboxylic acid
Synonyms
Tetrabromoterephthalic acid
四溴对苯二甲酸
CAS Number
5411-70-1
MDL Number
MFCD00059637
PubChem SID
24874413
162241032
PubChem CID
224162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
524441 external link Add to cart Please log in.
Data Source Data ID
PubChem 224162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3962451  H Acceptors
H Donor LogD (pH = 5.5) -1.8190452 
LogD (pH = 7.4) -2.6680965  Log P 4.363422 
Molar Refractivity 71.0616 cm3 Polarizability 27.824652 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~350 °C (dec.)(lit.) 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
36/38 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 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Linear Formula
C6Br4-1,4-(CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 524441 external link
Application
Monomer for synthesis of flame retardant polyesters
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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