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60088-54-2 molecular structure
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(2H4)benzene-1,4-dicarboxylic acid

ChemBase ID: 147231
Molecular Formular: C8H6O4
Molecular Mass: 166.13084
Monoisotopic Mass: 166.02660867
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey:
KKEYFWRCBNTPAC-UHFFFAOYSA-N

Cite this record

CBID:147231 http://www.chembase.cn/molecule-147231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H4)benzene-1,4-dicarboxylic acid
IUPAC Traditional name
(2H4)benzene-1,4-dicarboxylic acid
Synonyms
1,4-Benzene-d4-dicarboxylic acid
Terephthalic-2,3,5,6-d4 acid
1,4-苯-d4-二甲酸
对苯二甲酸-2,3,5,6-d4
CAS Number
60088-54-2
EC Number
262-050-1
MDL Number
MFCD00002559
PubChem SID
162241422
24851699
PubChem CID
108885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
195553 external link Add to cart Please log in.
Data Source Data ID
PubChem 108885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3203664  H Acceptors
H Donor LogD (pH = 5.5) -1.8564599 
LogD (pH = 7.4) -4.906516  Log P 1.2884116 
Molar Refractivity 40.5704 cm3 Polarizability 15.107038 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
>300 °C(lit.) expand Show data source
Mass Shift
M+4 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
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 170.12 by atom % calculation expand Show data source
Linear Formula
C6D4-1,4-(CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 195553 external link
Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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