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610-35-5 molecular structure
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4-hydroxybenzene-1,2-dicarboxylic acid

ChemBase ID: 70622
Molecular Formular: C8H6O5
Molecular Mass: 182.13024
Monoisotopic Mass: 182.02152329
SMILES and InChIs

SMILES:
C(=O)(c1c(C(=O)O)cc(cc1)O)O
Canonical SMILES:
Oc1ccc(c(c1)C(=O)O)C(=O)O
InChI:
InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChIKey:
MWRVRCAFWBBXTL-UHFFFAOYSA-N

Cite this record

CBID:70622 http://www.chembase.cn/molecule-70622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxybenzene-1,2-dicarboxylic acid
IUPAC Traditional name
4-hydroxyphthalic acid
Synonyms
4-Hydroxyphthalic acid
3,4-Dicarboxyphenol
4-Hydroxy-1,2-benzenedicarboxylic acid
4-Hydroxyphthalic acid 98%
4-Hydroxyphthalic acid
4-羟基邻苯二甲酸
CAS Number
610-35-5
EC Number
210-221-6
MDL Number
MFCD00013984
PubChem SID
162036337
PubChem CID
11881

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8728874  H Acceptors
H Donor LogD (pH = 5.5) -1.8475231 
LogD (pH = 7.4) -4.308823  Log P 0.9848463 
Molar Refractivity 42.5513 cm3 Polarizability 15.768605 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
196-198°C expand Show data source
ca 190°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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