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615-94-1 molecular structure
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2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

ChemBase ID: 75265
Molecular Formular: C6H4O4
Molecular Mass: 140.09356
Monoisotopic Mass: 140.01095861
SMILES and InChIs

SMILES:
O=C1C(=CC(=O)C(=C1)O)O
Canonical SMILES:
OC1=CC(=O)C(=CC1=O)O
InChI:
InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H
InChIKey:
QFSYADJLNBHAKO-UHFFFAOYSA-N

Cite this record

CBID:75265 http://www.chembase.cn/molecule-75265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
2,5-dihydroxy-1,4-benzoquinone
Synonyms
2,5-Dihydroxy-1,4-benzoquinone
2,5-Dihydroxy-1,4-benzoquinone
2,5-Dihydroxy-p-benzoquinone
2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
2,5-二羟基-1,4-苯醌
2,5-二羟基苯醌
CAS Number
615-94-1
EC Number
210-454-3
MDL Number
MFCD00001598
Beilstein Number
1939229
PubChem SID
24851694
162040183
PubChem CID
69213
Chemspider ID
62426
Wikipedia Title
2,5-Dihydroxy-1,4-benzoquinone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.028359  H Acceptors
H Donor LogD (pH = 5.5) -0.6108195 
LogD (pH = 7.4) -2.3618684  Log P -0.0132015515 
Molar Refractivity 34.9636 cm3 Polarizability 12.096641 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
235 °C (dec.)(lit.) expand Show data source
ca 220°C subl. expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
26-37/39 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
H302-H312-H315-H319-H332-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
Certificate of Analysis
Download expand Show data source
Linear Formula
(HO)2C6H2(=O)2 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205669 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 195464 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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