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25294-85-3 molecular structure
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(2H4)benzene-1,4-diol

ChemBase ID: 139697
Molecular Formular: C6H6O2
Molecular Mass: 110.11064
Monoisotopic Mass: 110.03677943
SMILES and InChIs

SMILES:
c1cc(ccc1O)O
Canonical SMILES:
Oc1ccc(cc1)O
InChI:
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChIKey:
QIGBRXMKCJKVMJ-UHFFFAOYSA-N

Cite this record

CBID:139697 http://www.chembase.cn/molecule-139697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H4)benzene-1,4-diol
IUPAC Traditional name
(2H4)benzene-1,4-diol
Synonyms
Hydroquinone-d4-(ring-d4)
氢醌-d4 (环-d4)
CAS Number
25294-85-3
EC Number
204-617-8
MDL Number
MFCD00144463
PubChem SID
24882142
162233945
PubChem CID
12205426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
614386 external link Add to cart Please log in.
Data Source Data ID
PubChem 12205426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.676284  H Acceptors
H Donor LogD (pH = 5.5) 1.3660864 
LogD (pH = 7.4) 1.3638346  Log P 1.3661152 
Molar Refractivity 30.0198 cm3 Polarizability 11.561432 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+4 expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H317-H318-H341-H351-H400 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 114.06 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C6D4H2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 614386 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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